1-(2-hydroxyethyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 517034
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)N[C@H](c1ncccc1C)C)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C18H20N4O2/c1-12-4-3-7-19-17(12)13(2)21-18(24)14-5-6-16-15(10-14)20-11-22(16)8-9-23/h3-7,10-11,13,23H,8-9H2,1-2H3,(H,21,24)/t13-/m0/s1
• InChIKey: ORVMPSFMPOFKBF-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.547411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4238825
• LogD (pH = 7.4): 1.5362958
• Log P: 1.5378526
• 摩尔折射率: 91.6012 cm^3
• 极化性: 35.839424 Å^3
• 极化表面积: 80.04 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: 2
• Log P: 1.07
• LOG S: -1.18
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5