2-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 380335
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: n1c([nH]c2c1cc(C(=O)NCc1c(Oc3c(C)cccc3)nccc1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C22H20N4O2/c1-14-6-3-4-8-20(14)28-22-17(7-5-11-23-22)13-24-21(27)16-9-10-18-19(12-16)26-15(2)25-18/h3-12H,13H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: XSIVKIUNVKANCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.210879
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.28339
• LogD (pH = 7.4): 3.5665321
• Log P: 3.571852
• 摩尔折射率: 107.4355 cm^3
• 极化性: 41.879997 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: 2.93
• LOG S: -4.42
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5