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

• ChemBase编号: 333608
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: n1(c(nc2c1c(C(=O)NCCCC)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: CCCCNC(=O)c1cc(NC(=O)COC)cc2c1n(C)c(n2)c1ccncc1
• InChI: InChI=1S/C21H25N5O3/c1-4-5-8-23-21(28)16-11-15(24-18(27)13-29-3)12-17-19(16)26(2)20(25-17)14-6-9-22-10-7-14/h6-7,9-12H,4-5,8,13H2,1-3H3,(H,23,28)(H,24,27)
• InChIKey: JCEZJJJXGSRJBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.371466
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7162868
• LogD (pH = 7.4): 1.7516137
• Log P: 1.7520821
• 摩尔折射率: 121.975 cm^3
• 极化性: 43.38979 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.41
• LOG S: -4.87
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5