Tìm theo
8-Benzyl-2-Hydroperoxy-2-(4-Hydroxy-Benzyl)-6-(4-Hydroxy-Phenyl)-2h-Imidazo[1,2-a]Pyrazin-3-One
Thuốc Gốc
Small Molecule
CTHH: C26H21N3O5
PTK: 455.462
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C26H21N3O5
Phân tử khối
455.462
Monoisotopic mass
455.148120797
InChI
InChI=1S/C26H21N3O5/c30-20-10-6-18(7-11-20)15-26(34-33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/t26-/m1/s1
InChI Key
InChIKey=HOSWCJDTHOAORT-AREMUKBSSA-N
IUPAC Name
(2R)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-2H,3H-imidazo[1,2-a]pyrazin-3-one
Traditional IUPAC Name
(2R)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-one
SMILES
OO[C@@]1(CC2=CC=C(O)C=C2)N=C2N(C=C(N=C2CC2=CC=CC=C2)C2=CC=C(O)C=C2)C1=O
Độ hòa tan
1.60e-02 g/l
logP
4.62
logS
-4.5
pKa (strongest acidic)
8.95
pKa (Strongest Basic)
1.04
PSA
114.95 Å2
Refractivity
125.51 m3·mol-1
Polarizability
46.93 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
7
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02241
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936330
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46506413
ChemSpider
http://www.chemspider.com/Chemical-Structure.2412.html
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