N-[(4-chlorophenyl)methyl]-5-(2-methoxyacetamido)-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 394903
• 分子式: C24H22ClN5O3
• 平均质量: 463.91618
• 单一同位素质量: 463.14111727
• SMILES: n1(c(nc2c1c(C(=O)NCc1ccc(Cl)cc1)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCc1ccc(cc1)Cl)C)c1ccncc1
• InChI: InChI=1S/C24H22ClN5O3/c1-30-22-19(24(32)27-13-15-3-5-17(25)6-4-15)11-18(28-21(31)14-33-2)12-20(22)29-23(30)16-7-9-26-10-8-16/h3-12H,13-14H2,1-2H3,(H,27,32)(H,28,31)
• InChIKey: CCPIUKLWUYCUQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-5-(2-methoxyacetamido)-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-6-(2-methoxyacetamido)-3-methyl-2-(pyridin-4-yl)-1,3-benzodiazole-4-carboxamide
• 别名: N-(4-chlorobenzyl)-5-[(methoxyacetyl)amino]-1-methyl-2-(4-pyridinyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.371165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7210815
• LogD (pH = 7.4): 2.756235
• Log P: 2.7567008
• 摩尔折射率: 137.5188 cm^3
• 极化性: 49.320194 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.5
• LOG S: -6.14
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6