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

• ChemBase编号: 360700
• 分子式: C26H27N5O3
• 平均质量: 457.52428
• 单一同位素质量: 457.21138975
• SMILES: n1(c(nc2c1c(C(=O)NCCCc1ccccc1)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCCc1ccccc1)C)c1ccncc1
• InChI: InChI=1S/C26H27N5O3/c1-31-24-21(26(33)28-12-6-9-18-7-4-3-5-8-18)15-20(29-23(32)17-34-2)16-22(24)30-25(31)19-10-13-27-14-11-19/h3-5,7-8,10-11,13-16H,6,9,12,17H2,1-2H3,(H,28,33)(H,29,32)
• InChIKey: VQIFVCSCOQPHTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.371465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.850091
• LogD (pH = 7.4): 2.8854177
• Log P: 2.885886
• 摩尔折射率: 142.07 cm^3
• 极化性: 51.14926 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.29
• LOG S: -6.21
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8