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

• ChemBase编号: 626033
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1c(C)cccc1)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1ccccc1C
• InChI: InChI=1S/C22H25N3O3/c1-14-4-2-3-5-16(14)13-23-21(27)15-6-11-20-19(12-15)24-22(28)25(20)17-7-9-18(26)10-8-17/h2-6,11-12,17-18,26H,7-10,13H2,1H3,(H,23,27)(H,24,28)/t17-,18-
• InChIKey: DIPUPMOUQCSZBN-IYARVYRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.730289
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9151714
• LogD (pH = 7.4): 2.9151697
• Log P: 2.9151716
• 摩尔折射率: 109.4233 cm^3
• 极化性: 40.732357 Å^3
• 极化表面积: 81.67 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: 3
• 质子供体: 3
• Log P: 2.75
• LOG S: -4.72
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4