N-benzyl-2-ethyl-7-(2-methoxybenzamido)-N,1-dimethyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 345454
• 分子式: C27H28N4O3
• 平均质量: 456.53622
• 单一同位素质量: 456.21614078
• SMILES: n1c(n(c2c1cc(C(=O)N(Cc1ccccc1)C)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: COc1ccccc1C(=O)Nc1cc(cc2c1n(C)c(n2)CC)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C27H28N4O3/c1-5-24-28-21-15-19(27(33)30(2)17-18-11-7-6-8-12-18)16-22(25(21)31(24)3)29-26(32)20-13-9-10-14-23(20)34-4/h6-16H,5,17H2,1-4H3,(H,29,32)
• InChIKey: NBIJTJDZJGDCKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.423115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.055635
• LogD (pH = 7.4): 4.2600336
• Log P: 4.2634597
• 摩尔折射率: 134.4139 cm^3
• 极化性: 51.254368 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 4.5
• LOG S: -6.43
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5