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

• ChemBase编号: 569287
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(Cc1c2c(nccc2)ccc1)C)c1c(C)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1cccc2c1cccn2)C)c1ccccc1C
• InChI: InChI=1S/C28H31N3O4/c1-20-9-4-5-12-23(20)28(18-26(33)31(27(28)34)15-8-16-35-3)17-25(32)30(2)19-21-10-6-13-24-22(21)11-7-14-29-24/h4-7,9-14H,8,15-19H2,1-3H3
• InChIKey: XNFSYWVAGVTDDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.598543
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6181936
• LogD (pH = 7.4): 2.636046
• Log P: 2.6362789
• 摩尔折射率: 133.7146 cm^3
• 极化性: 52.847622 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.91
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8