Tìm theo
Balanol Analog 8
Thuốc Gốc
Small Molecule
CTHH: C32H36N2O7
PTK: 560.6374
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C32H36N2O7
Phân tử khối
560.6374
Monoisotopic mass
560.252251516
InChI
InChI=1S/C32H36N2O7/c1-4-19(2)24-16-22(11-13-27(24)35)31(38)34-26-18-33-15-5-6-29(26)41-32(39)21-9-7-20(8-10-21)30(37)25-17-23(40-3)12-14-28(25)36/h7-14,16-17,19,26,29,33,35-36H,4-6,15,18H2,1-3H3,(H,34,38)/t19-,26+,29-/m1/s1
InChI Key
InChIKey=XVLMXAUKCDSMMW-WBZRNCBQSA-N
IUPAC Name
(3S,4R)-3-({3-[(2R)-butan-2-yl]-4-hydroxybenzene}amido)azepan-4-yl 4-[(2-hydroxy-5-methoxyphenyl)carbonyl]benzoate
Traditional IUPAC Name
(3S,4R)-3-{3-[(2R)-butan-2-yl]-4-hydroxybenzamido}azepan-4-yl 4-[(2-hydroxy-5-methoxyphenyl)carbonyl]benzoate
SMILES
CC[C@@H](C)C1=CC(=CC=C1O)C(=O)N[C@H]1CNCCC[C@H]1OC(=O)C1=CC=C(C=C1)C(=O)C1=CC(OC)=CC=C1O
Độ hòa tan
1.36e-03 g/l
logP
4.8
logS
-5.6
pKa (strongest acidic)
8.4
pKa (Strongest Basic)
9.72
PSA
134.19 Å2
Refractivity
155.55 m3·mol-1
Polarizability
59.59 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
7
H Bond Donor Count
4
Physiological Charge
1
Number of Rings
4
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02155
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936313
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46507987
ChemSpider
http://www.chemspider.com/Chemical-Structure.20016553.html
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