2-[3-(4-methoxyphenyl)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide

• ChemBase编号: 606142
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1cc2nccnc2cc1)C)c1ccc(cc1)OC)CCC(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N(Cc2ccc3c(c2)nccn3)C)CC(=O)N(C1=O)CCC(C)C
• InChI: InChI=1S/C28H32N4O4/c1-19(2)11-14-32-26(34)17-28(27(32)35,21-6-8-22(36-4)9-7-21)16-25(33)31(3)18-20-5-10-23-24(15-20)30-13-12-29-23/h5-10,12-13,15,19H,11,14,16-18H2,1-4H3
• InChIKey: SXWZMUSCXGGHGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-methoxyphenyl)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide
• IUPAC传统名: 2-[3-(4-methoxyphenyl)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide
• 别名: 2-[3-(4-methoxyphenyl)-1-(3-methylbutyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(6-quinoxalinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.60763
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7312331
• LogD (pH = 7.4): 2.7312973
• Log P: 2.731298
• 摩尔折射率: 135.121 cm^3
• 极化性: 53.85972 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: 3.26
• LOG S: -5.12
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 7