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

• ChemBase编号: 447120
• 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)NCCc1occc1)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: COc1ccccc1C(=O)Nc1cc(cc2c1n(C)c(n2)CC)C(=O)NCCc1ccco1
• InChI: InChI=1S/C25H26N4O4/c1-4-22-27-19-14-16(24(30)26-12-11-17-8-7-13-33-17)15-20(23(19)29(22)2)28-25(31)18-9-5-6-10-21(18)32-3/h5-10,13-15H,4,11-12H2,1-3H3,(H,26,30)(H,28,31)
• InChIKey: UOLJZJRORNBNSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.427148
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9455326
• LogD (pH = 7.4): 3.1564226
• Log P: 3.15999
• 摩尔折射率: 126.7735 cm^3
• 极化性: 48.11438 Å^3
• 极化表面积: 98.39 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: 2
• Log P: 4.07
• LOG S: -6.34
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 6