N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-methoxy-2-methylpropanamide

• ChemBase编号: 455593
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1(c2c(CNC(=O)C(OC)(C)C)cccn2)cnc2c1cccc2
• Canonical SMILES: COC(C(=O)NCc1cccnc1n1cnc2c1cccc2)(C)C
• InChI: InChI=1S/C18H20N4O2/c1-18(2,24-3)17(23)20-11-13-7-6-10-19-16(13)22-12-21-14-8-4-5-9-15(14)22/h4-10,12H,11H2,1-3H3,(H,20,23)
• InChIKey: WGXGMXMOHLYYAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-methoxy-2-methylpropanamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-methoxy-2-methylpropanamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-2-methoxy-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.880587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1452858
• LogD (pH = 7.4): 2.2877188
• Log P: 2.2899473
• 摩尔折射率: 101.6965 cm^3
• 极化性: 36.297043 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 1.22
• LOG S: -2.61
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5