3-oxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 727043
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: N1(C(=O)CCC1)c1ccc(CNC(=O)c2cc3NC(=O)CNc3cc2)cc1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C20H20N4O3/c25-18-12-21-16-8-5-14(10-17(16)23-18)20(27)22-11-13-3-6-15(7-4-13)24-9-1-2-19(24)26/h3-8,10,21H,1-2,9,11-12H2,(H,22,27)(H,23,25)
• InChIKey: OHRBELRESKFACA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: 3-oxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-2,4-dihydro-1H-quinoxaline-6-carboxamide
• 别名: 3-oxo-N-[4-(2-oxopyrrolidin-1-yl)benzyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.868688
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.51263195
• LogD (pH = 7.4): 0.5126308
• Log P: 0.5126322
• 摩尔折射率: 104.0176 cm^3
• 极化性: 37.73733 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.0
• LOG S: -2.71
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4