2-methyl-N-[(2-phenoxypyridin-3-yl)methyl]-1H-1,3-benzodiazole-4-carboxamide

• ChemBase编号: 346144
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c12nc([nH]c2cccc1C(=O)NCc1c(Oc2ccccc2)nccc1)C
• Canonical SMILES: O=C(c1cccc2c1nc([nH]2)C)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C21H18N4O2/c1-14-24-18-11-5-10-17(19(18)25-14)20(26)23-13-15-7-6-12-22-21(15)27-16-8-3-2-4-9-16/h2-12H,13H2,1H3,(H,23,26)(H,24,25)
• InChIKey: DCWXYFONHUNSEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(2-phenoxypyridin-3-yl)methyl]-1H-1,3-benzodiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-[(2-phenoxypyridin-3-yl)methyl]-1H-1,3-benzodiazole-4-carboxamide
• 别名: 2-methyl-N-[(2-phenoxypyridin-3-yl)methyl]-1H-benzimidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.529443
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8601565
• LogD (pH = 7.4): 3.05518
• Log P: 3.0584304
• 摩尔折射率: 102.3943 cm^3
• 极化性: 40.118362 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: 2.47
• LOG S: -3.92
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5