N-{imidazo[1,2-a]pyridin-3-ylmethyl}-5-(2-methoxyacetamido)-N-methyl-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 486964
• 分子式: C28H28N6O3
• 平均质量: 496.56032
• 单一同位素质量: 496.22228879
• SMILES: c1(C(=O)N(Cc2n3c(nc2)cccc3)C)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(Cc1cnc2n1cccc2)C)CCc1ccccc1
• InChI: InChI=1S/C28H28N6O3/c1-32(17-22-16-29-25-10-6-7-12-34(22)25)28(36)23-14-21(31-26(35)18-37-2)15-24-27(23)33(19-30-24)13-11-20-8-4-3-5-9-20/h3-10,12,14-16,19H,11,13,17-18H2,1-2H3,(H,31,35)
• InChIKey: HJFDNYZKKHCXDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.374245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.582717
• LogD (pH = 7.4): 2.262141
• Log P: 2.2886734
• 摩尔折射率: 143.7895 cm^3
• 极化性: 54.246044 Å^3
• 极化表面积: 93.76 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: 7
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.26
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 8