N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2-[3-(2-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 381094
• 分子式: C25H28N4O5
• 平均质量: 464.51362
• 单一同位素质量: 464.20597002
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1OC)C
• InChI: InChI=1S/C25H28N4O5/c1-28(12-11-21-26-18-10-9-16(33-3)13-19(18)27-21)22(30)14-25(15-23(31)29(2)24(25)32)17-7-5-6-8-20(17)34-4/h5-10,13H,11-12,14-15H2,1-4H3,(H,26,27)
• InChIKey: LCCPOTBALCVZHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.138749
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.77650815
• LogD (pH = 7.4): 1.2224803
• Log P: 1.2333134
• 摩尔折射率: 124.7065 cm^3
• 极化性: 49.452156 Å^3
• 极化表面积: 104.83 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: 2.01
• LOG S: -4.89
• 极化表面积: 104.83 Å^2
• 可自由旋转的化学键: 6