2-[3-(2-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(quinolin-5-ylmethyl)acetamide

• ChemBase编号: 830917
• 分子式: C25H25N3O4
• 平均质量: 431.4837
• 单一同位素质量: 431.1845063
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1c2c(nccc2)ccc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N(Cc2cccc3c2cccn3)C)CC(=O)N(C1=O)C
• InChI: InChI=1S/C25H25N3O4/c1-27(16-17-8-6-11-20-18(17)9-7-13-26-20)22(29)14-25(15-23(30)28(2)24(25)31)19-10-4-5-12-21(19)32-3/h4-13H,14-16H2,1-3H3
• InChIKey: WNELOGYLAPWHJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• IUPAC传统名: 2-[3-(2-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• 别名: 2-[3-(2-methoxyphenyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(5-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.552507
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9341167
• LogD (pH = 7.4): 1.9519691
• Log P: 1.952202
• 摩尔折射率: 119.2277 cm^3
• 极化性: 47.38051 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.56
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 5