N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-(quinoxalin-6-ylmethyl)acetamide

• ChemBase编号: 638845
• 分子式: C29H26N4O3
• 平均质量: 478.54174
• 单一同位素质量: 478.20049071
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1cc2nccnc2cc1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nccn2)C)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H26N4O3/c1-32(19-20-8-13-24-25(16-20)31-15-14-30-24)26(34)17-29(18-27(35)33(2)28(29)36)23-11-9-22(10-12-23)21-6-4-3-5-7-21/h3-16H,17-19H2,1-2H3
• InChIKey: OVXMTHQRUBFKEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.637491
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9252117
• LogD (pH = 7.4): 2.9252758
• Log P: 2.9252765
• 摩尔折射率: 135.3718 cm^3
• 极化性: 54.95475 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -5.48
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 6