(3S,4R)-3-(4-hydroxybenzamido)azepan-4-yl 4-(2-hydroxybenzoyl)benzoate

• ChemBase ID: 1707
• Molecular Formular: C27H26N2O6
• Molecular Mass: 474.50514
• Monoisotopic Mass: 474.17908656
• SMILES: Oc1ccc(cc1)C(=O)N[C@H]1CNCCC[C@H]1OC(=O)c1ccc(cc1)C(=O)c1ccccc1O
• Canonical SMILES: Oc1ccc(cc1)C(=O)N[C@H]1CNCCC[C@H]1OC(=O)c1ccc(cc1)C(=O)c1ccccc1O
• InChI: InChI=1S/C27H26N2O6/c30-20-13-11-18(12-14-20)26(33)29-22-16-28-15-3-6-24(22)35-27(34)19-9-7-17(8-10-19)25(32)21-4-1-2-5-23(21)31/h1-2,4-5,7-14,22,24,28,30-31H,3,6,15-16H2,(H,29,33)/t22-,24+/m0/s1
• InChIKey: SQLYTJZXRRDERK-LADGPHEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-(4-hydroxybenzamido)azepan-4-yl 4-(2-hydroxybenzoyl)benzoate
• IUPAC Traditional name: (3S,4R)-3-(4-hydroxybenzamido)azepan-4-yl 4-(2-hydroxybenzoyl)benzoate
• Synonyms: Balanol Analog 2

Database IDs

• PubChem SID: 160965164; 46509073
• PubChem CID: 46936265

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9754148
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.473949
• LogD (pH = 7.4): 2.8465106
• Log P: 3.1822786
• Molar Refractivity: 130.2905 cm^3
• Polarizability: 50.048847 Å^3
• Polar Surface Area: 124.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.06
• LOG S: -5.08
• Solubility (Water): 3.95e-03 g/l

DETAILS

DrugBank - DB01940

Drug information: experimental