N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 746726
• 分子式: C23H24N4O5S
• 平均质量: 468.52546
• 单一同位素质量: 468.14674089
• SMILES: c1(nc(c(o1)C)CNC(=O)C1c2c(NC(=O)C1)cccc2)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccccc1c1oc(c(n1)CNC(=O)C1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C23H24N4O5S/c1-3-33(30,31)27-19-11-7-5-9-16(19)23-26-20(14(2)32-23)13-24-22(29)17-12-21(28)25-18-10-6-4-8-15(17)18/h4-11,17,27H,3,12-13H2,1-2H3,(H,24,29)(H,25,28)
• InChIKey: HZMCHQKJWGEYTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[(2-{2-[(ethylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.4
• LOG S: -4.5
• 极化表面积: 130.4 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 3

JChem

• 摩尔折射率: 133.7514 cm^3
• 极化性: 47.851875 Å^3
• 极化表面积: 130.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 7.7728953
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0083511
• LogD (pH = 7.4): 0.877464
• Log P: 1.0104011