2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide

• ChemBase编号: 716556
• 分子式: C26H27ClN4O4
• 平均质量: 494.96998
• 单一同位素质量: 494.17208304
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(Cc1cc2nccnc2cc1)C)c1c(Cl)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1ccc2c(c1)nccn2)C)c1ccccc1Cl
• InChI: InChI=1S/C26H27ClN4O4/c1-30(17-18-8-9-21-22(14-18)29-11-10-28-21)23(32)15-26(19-6-3-4-7-20(19)27)16-24(33)31(25(26)34)12-5-13-35-2/h3-4,6-11,14H,5,12-13,15-17H2,1-2H3
• InChIKey: CIXHRZGBTVBCQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(6-quinoxalinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.559093
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8950151
• LogD (pH = 7.4): 1.8950793
• Log P: 1.8950801
• 摩尔折射率: 130.9493 cm^3
• 极化性: 52.07152 Å^3
• 极化表面积: 92.7 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: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.41
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 8