2-ethyl-7-(2-methoxybenzamido)-N-(2-methoxyethyl)-1-methyl-N-(propan-2-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 333640
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: n1c(n(c2c1cc(C(=O)N(C(C)C)CCOC)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: COCCN(C(=O)c1cc(NC(=O)c2ccccc2OC)c2c(c1)nc(n2C)CC)C(C)C
• InChI: InChI=1S/C25H32N4O4/c1-7-22-26-19-14-17(25(31)29(16(2)3)12-13-32-5)15-20(23(19)28(22)4)27-24(30)18-10-8-9-11-21(18)33-6/h8-11,14-16H,7,12-13H2,1-6H3,(H,27,30)
• InChIKey: VOJWHTDXVPYQGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.42164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.058639
• LogD (pH = 7.4): 3.2619903
• Log P: 3.265394
• 摩尔折射率: 130.0122 cm^3
• 极化性: 49.713802 Å^3
• 极化表面积: 85.69 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: 1
• Log P: 3.48
• LOG S: -5.01
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5