2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(quinolin-6-ylmethyl)acetamide

• ChemBase编号: 401925
• 分子式: C27H29N3O4
• 平均质量: 459.53686
• 单一同位素质量: 459.21580642
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NCc1cc2c(nccc2)cc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCc1ccc2c(c1)cccn2)c1ccccc1C
• InChI: InChI=1S/C27H29N3O4/c1-19-7-3-4-9-22(19)27(17-25(32)30(26(27)33)13-6-14-34-2)16-24(31)29-18-20-10-11-23-21(15-20)8-5-12-28-23/h3-5,7-12,15H,6,13-14,16-18H2,1-2H3,(H,29,31)
• InChIKey: XSDGVGPNGJAOPV-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-(quinolin-6-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(quinolin-6-ylmethyl)acetamide
• 别名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(6-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.401896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3762603
• LogD (pH = 7.4): 2.412124
• Log P: 2.412603
• 摩尔折射率: 128.8179 cm^3
• 极化性: 51.00408 Å^3
• 极化表面积: 88.6 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: 1
• Log P: 2.71
• LOG S: -5.89
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 8