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

• ChemBase编号: 608250
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1nccnc1)C)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C20H23N5O3/c1-24(12-14-11-21-8-9-22-14)19(27)13-2-7-18-17(10-13)23-20(28)25(18)15-3-5-16(26)6-4-15/h2,7-11,15-16,26H,3-6,12H2,1H3,(H,23,28)/t15-,16-
• InChIKey: YJWHVGCKGKVWEE-WKILWMFISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.736871
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2715504
• LogD (pH = 7.4): 0.2715514
• Log P: 0.27155334
• 摩尔折射率: 104.4428 cm^3
• 极化性: 39.054966 Å^3
• 极化表面积: 98.66 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: 2
• Log P: -0.95
• LOG S: -3.42
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4