N-{imidazo[1,2-a]pyridin-3-ylmethyl}-2-(methoxymethyl)-N,1-dimethyl-5-(2-phenylacetamido)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 394604
• 分子式: C28H28N6O3
• 平均质量: 496.56032
• 单一同位素质量: 496.22228879
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)Cc1ccccc1)COC)C)C(=O)N(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: COCc1nc2c(n1C)c(cc(c2)NC(=O)Cc1ccccc1)C(=O)N(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C28H28N6O3/c1-32(17-21-16-29-24-11-7-8-12-34(21)24)28(36)22-14-20(30-26(35)13-19-9-5-4-6-10-19)15-23-27(22)33(2)25(31-23)18-37-3/h4-12,14-16H,13,17-18H2,1-3H3,(H,30,35)
• InChIKey: CWLOFIXWRRBWLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-2-(methoxymethyl)-N,1-dimethyl-5-(2-phenylacetamido)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-2-(methoxymethyl)-N,3-dimethyl-6-(2-phenylacetamido)-1,3-benzodiazole-4-carboxamide
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-2-(methoxymethyl)-N,1-dimethyl-5-[(phenylacetyl)amino]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.242267
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5856217
• LogD (pH = 7.4): 2.20724
• Log P: 2.2329438
• 摩尔折射率: 143.5845 cm^3
• 极化性: 54.31919 Å^3
• 极化表面积: 93.76 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: 7
• 质子供体: 1
• Log P: 2.58
• LOG S: -6.03
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 7