2-ethyl-N-(furan-2-ylmethyl)-7-(2-methoxybenzamido)-1-methyl-N-(prop-2-yn-1-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 322486
• 分子式: C27H26N4O4
• 平均质量: 470.51974
• 单一同位素质量: 470.19540533
• SMILES: n1c(n(c2c1cc(C(=O)N(Cc1occc1)CC#C)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: C#CCN(C(=O)c1cc(NC(=O)c2ccccc2OC)c2c(c1)nc(n2C)CC)Cc1ccco1
• InChI: InChI=1S/C27H26N4O4/c1-5-13-31(17-19-10-9-14-35-19)27(33)18-15-21-25(30(3)24(6-2)28-21)22(16-18)29-26(32)20-11-7-8-12-23(20)34-4/h1,7-12,14-16H,6,13,17H2,2-4H3,(H,29,32)
• InChIKey: OSRJZKLYJLQYAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.416188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3489504
• LogD (pH = 7.4): 3.5484679
• Log P: 3.5517895
• 摩尔折射率: 134.385 cm^3
• 极化性: 50.69796 Å^3
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.28
• LOG S: -6.27
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 7