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

• ChemBase编号: 504453
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1c(OC)cccc1)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: COc1ccccc1CNC(=O)c1ccc2c(c1)[nH]c(=O)n2[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C22H25N3O4/c1-29-20-5-3-2-4-15(20)13-23-21(27)14-6-11-19-18(12-14)24-22(28)25(19)16-7-9-17(26)10-8-16/h2-6,11-12,16-17,26H,7-10,13H2,1H3,(H,23,27)(H,24,28)/t16-,17-
• InChIKey: LBYRIORHEQUUHN-QAQDUYKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.728983
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2440789
• LogD (pH = 7.4): 2.244077
• Log P: 2.2440789
• 摩尔折射率: 110.8453 cm^3
• 极化性: 41.500187 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.2
• LOG S: -4.44
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 5