N-(2H-1,3-benzodioxol-5-ylmethyl)-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 748008
• 分子式: C22H23N3O5
• 平均质量: 409.43512
• 单一同位素质量: 409.16377085
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1cc3c(OCO3)cc1)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23N3O5/c26-16-5-3-15(4-6-16)25-18-7-2-14(10-17(18)24-22(25)28)21(27)23-11-13-1-8-19-20(9-13)30-12-29-19/h1-2,7-10,15-16,26H,3-6,11-12H2,(H,23,27)(H,24,28)/t15-,16-
• InChIKey: NLZHSKPCVNFBCT-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazole-5-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-1-(trans-4-hydroxycyclohexyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.730076
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0249836
• LogD (pH = 7.4): 2.0249817
• Log P: 2.0249836
• 摩尔折射率: 110.149 cm^3
• 极化性: 41.482147 Å^3
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.15
• LOG S: -4.53
• 极化表面积: 105.58 Å^2
• 可自由旋转的化学键: 4