2-ethyl-7-(2-methoxybenzamido)-N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 783977
• 分子式: C24H26N6O4
• 平均质量: 462.50104
• 单一同位素质量: 462.20155334
• SMILES: n1c(n(c2c1cc(C(=O)N(Cc1nonc1C)C)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: CCc1nc2c(n1C)c(cc(c2)C(=O)N(Cc1nonc1C)C)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C24H26N6O4/c1-6-21-25-17-11-15(24(32)29(3)13-19-14(2)27-34-28-19)12-18(22(17)30(21)4)26-23(31)16-9-7-8-10-20(16)33-5/h7-12H,6,13H2,1-5H3,(H,26,31)
• InChIKey: FVVBOWAOUUOACF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-(2-methoxybenzamido)-N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-ethyl-7-(2-methoxybenzamido)-N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-benzodiazole-5-carboxamide
• 别名: 2-ethyl-7-[(2-methoxybenzoyl)amino]-N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.422526
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8577491
• LogD (pH = 7.4): 2.06173
• Log P: 2.0651472
• 摩尔折射率: 128.8538 cm^3
• 极化性: 48.14852 Å^3
• 极化表面积: 115.38 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: 8
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.96
• 极化表面积: 115.38 Å^2
• 可自由旋转的化学键: 5