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

• ChemBase编号: 332513
• 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)NCC(C)C)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCC(C)C)C)c1ccncc1
• InChI: InChI=1S/C21H25N5O3/c1-13(2)11-23-21(28)16-9-15(24-18(27)12-29-4)10-17-19(16)26(3)20(25-17)14-5-7-22-8-6-14/h5-10,13H,11-12H2,1-4H3,(H,23,28)(H,24,27)
• InChIKey: FCTZNMJVOSLJKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.371442
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6366994
• LogD (pH = 7.4): 1.672018
• Log P: 1.6724863
• 摩尔折射率: 121.8456 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.28
• LOG S: -4.74
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5