N-(1H-1,3-benzodiazol-2-ylmethyl)-2-[1-cyclopropyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 428534
• 分子式: C25H26N4O4
• 平均质量: 446.49834
• 单一同位素质量: 446.19540533
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1nc2c([nH]1)cccc2)C)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N(Cc2nc3c([nH]2)cccc3)C)CC(=O)N(C1=O)C1CC1
• InChI: InChI=1S/C25H26N4O4/c1-28(15-21-26-19-5-3-4-6-20(19)27-21)22(30)13-25(16-7-11-18(33-2)12-8-16)14-23(31)29(24(25)32)17-9-10-17/h3-8,11-12,17H,9-10,13-15H2,1-2H3,(H,26,27)
• InChIKey: LAZCMPYHWMCZPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-[1-cyclopropyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-[1-cyclopropyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-2-[1-cyclopropyl-3-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.469392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4950399
• LogD (pH = 7.4): 1.6176696
• Log P: 1.6195365
• 摩尔折射率: 120.7551 cm^3
• 极化性: 48.04152 Å^3
• 极化表面积: 95.6 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: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -5.01
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 6