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

• ChemBase编号: 489689
• 分子式: C27H30N4O5
• 平均质量: 490.5509
• 单一同位素质量: 490.22162008
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(Cc1cc2nccnc2cc1)C)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1ccc2c(c1)nccn2)C)c1ccccc1OC
• InChI: InChI=1S/C27H30N4O5/c1-30(18-19-9-10-21-22(15-19)29-12-11-28-21)24(32)16-27(20-7-4-5-8-23(20)36-3)17-25(33)31(26(27)34)13-6-14-35-2/h4-5,7-12,15H,6,13-14,16-18H2,1-3H3
• InChIKey: QVFDPECKDYEDGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.522226
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1332991
• LogD (pH = 7.4): 1.1333632
• Log P: 1.1333641
• 摩尔折射率: 132.6077 cm^3
• 极化性: 52.715508 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.56
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 8