5-(6-hydroxy-1,4-oxazepane-4-carbonyl)-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 363949
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1CC(O)COCC1)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C19H25N3O5/c23-14-4-2-13(3-5-14)22-17-6-1-12(9-16(17)20-19(22)26)18(25)21-7-8-27-11-15(24)10-21/h1,6,9,13-15,23-24H,2-5,7-8,10-11H2,(H,20,26)/t13-,14-,15?
• InChIKey: SUSWZRLVXBQTHI-YEFDVDDDSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-hydroxy-1,4-oxazepane-4-carbonyl)-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-(6-hydroxy-1,4-oxazepane-4-carbonyl)-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazol-2-one
• 别名: 1-(trans-4-hydroxycyclohexyl)-5-[(6-hydroxy-1,4-oxazepan-4-yl)carbonyl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.717498
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.05211766
• LogD (pH = 7.4): 0.05211579
• Log P: 0.052117784
• 摩尔折射率: 99.7032 cm^3
• 极化性: 37.41649 Å^3
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.42
• LOG S: -2.03
• 极化表面积: 107.79 Å^2
• 可自由旋转的化学键: 2