Tìm theo
Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyeth
Thuốc Gốc
Small Molecule
CTHH: C31H34Br2N4O4
PTK: 686.434
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C31H34Br2N4O4
Phân tử khối
686.434
Monoisotopic mass
684.09468089
InChI
InChI=1S/C31H34Br2N4O4/c1-3-41-27-20-25(40-2)12-13-26(27)30-34-28(21-4-8-23(32)9-5-21)29(22-6-10-24(33)11-7-22)37(30)31(39)36-16-14-35(15-17-36)18-19-38/h4-13,20,28-29,38H,3,14-19H2,1-2H3/t28-,29-/m1/s1
InChI Key
InChIKey=PVRYEWOXWGDQHA-FQLXRVMXSA-N
IUPAC Name
2-(4-{[(4R,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazol-1-yl]carbonyl}piperazin-1-yl)ethan-1-ol
Traditional IUPAC Name
2-(4-{[(4R,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]carbonyl}piperazin-1-yl)ethanol
SMILES
CCOC1=CC(OC)=CC=C1C1=N[C@@H]([C@H](N1C(=O)N1CCN(CCO)CC1)C1=CC=C(Br)C=C1)C1=CC=C(Br)C=C1
Độ hòa tan
5.47e-03 g/l
logP
5.52
logS
-5.1
pKa (strongest acidic)
15.59
pKa (Strongest Basic)
6.77
PSA
77.84 Å2
Refractivity
166.88 m3·mol-1
Polarizability
65.93 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
6
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02872
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936514
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46507913
ChemSpider
http://www.chemspider.com/Chemical-Structure.8253868.html
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