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

• ChemBase编号: 726649
• 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)NCc1ncc(nc1)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)NCc1cnc(cn1)C
• InChI: InChI=1S/C20H23N5O3/c1-12-9-22-14(10-21-12)11-23-19(27)13-2-7-18-17(8-13)24-20(28)25(18)15-3-5-16(26)6-4-15/h2,7-10,15-16,26H,3-6,11H2,1H3,(H,23,27)(H,24,28)/t15-,16-
• InChIKey: JXHHUDSWTIKZOM-WKILWMFISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.726287
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.17923218
• LogD (pH = 7.4): 0.1792453
• Log P: 0.17924744
• 摩尔折射率: 104.1376 cm^3
• 极化性: 38.9815 Å^3
• 极化表面积: 107.45 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: 0.25
• LOG S: -2.98
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 4