2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]acetamide

• ChemBase编号: 588371
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: c1(nc2c([nH]1)ccc(c2)Cl)CC(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)Cc1nc2c([nH]1)ccc(c2)Cl)C
• InChI: InChI=1S/C18H19ClN4O2/c1-10-6-11(2)21-18(25-3)13(10)9-20-17(24)8-16-22-14-5-4-12(19)7-15(14)23-16/h4-7H,8-9H2,1-3H3,(H,20,24)(H,22,23)
• InChIKey: CEHOCSCTNCFTDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]acetamide
• 别名: 2-(5-chloro-1H-benzimidazol-2-yl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.524101
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7486985
• LogD (pH = 7.4): 2.8817549
• Log P: 2.8839538
• 摩尔折射率: 96.1421 cm^3
• 极化性: 37.987778 Å^3
• 极化表面积: 79.9 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: 2.74
• LOG S: -4.16
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5