2-ethyl-7-(2-methoxybenzamido)-1-methyl-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 366680
• 分子式: C28H28N6O3
• 平均质量: 496.56032
• 单一同位素质量: 496.22228879
• SMILES: n12c(nc(c1)CNC(=O)c1cc3nc(n(c3c(NC(=O)c3c(OC)cccc3)c1)C)CC)cccc2C
• Canonical SMILES: CCc1nc2c(n1C)c(cc(c2)C(=O)NCc1cn2c(n1)cccc2C)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C28H28N6O3/c1-5-24-31-21-13-18(27(35)29-15-19-16-34-17(2)9-8-12-25(34)30-19)14-22(26(21)33(24)3)32-28(36)20-10-6-7-11-23(20)37-4/h6-14,16H,5,15H2,1-4H3,(H,29,35)(H,32,36)
• InChIKey: UVLIQPXUUPMWDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-(2-methoxybenzamido)-1-methyl-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-ethyl-7-(2-methoxybenzamido)-1-methyl-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,3-benzodiazole-5-carboxamide
• 别名: 2-ethyl-7-[(2-methoxybenzoyl)amino]-1-methyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.422181
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3282468
• LogD (pH = 7.4): 3.0879169
• Log P: 3.1071205
• 摩尔折射率: 144.0231 cm^3
• 极化性: 54.127224 Å^3
• 极化表面积: 102.55 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: 7
• 质子供体: 2
• Log P: 4.33
• LOG S: -7.32
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5