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

• ChemBase编号: 409927
• 分子式: C25H26N4O4
• 平均质量: 446.49834
• 单一同位素质量: 446.19540533
• SMILES: n1c(n(c2c1cc(C(=O)N(Cc1occc1)C)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: COc1ccccc1C(=O)Nc1cc(cc2c1n(C)c(n2)CC)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C25H26N4O4/c1-5-22-26-19-13-16(25(31)28(2)15-17-9-8-12-33-17)14-20(23(19)29(22)3)27-24(30)18-10-6-7-11-21(18)32-4/h6-14H,5,15H2,1-4H3,(H,27,30)
• InChIKey: BKWUBTMTFHNGNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.42241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1163933
• LogD (pH = 7.4): 3.320291
• Log P: 3.3237064
• 摩尔折射率: 126.8048 cm^3
• 极化性: 48.11266 Å^3
• 极化表面积: 89.6 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: 6
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.78
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 5