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

• ChemBase编号: 316489
• 分子式: C23H25N5O5S
• 平均质量: 483.5401
• 单一同位素质量: 483.15763993
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)C2c3c(NC(=O)C2)cccc3)cccc1)N(C)C
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)N(C)C
• InChI: InChI=1S/C23H25N5O5S/c1-14-20(13-24-22(30)17-12-21(29)25-18-10-6-4-8-15(17)18)26-23(33-14)16-9-5-7-11-19(16)27-34(31,32)28(2)3/h4-11,17,27H,12-13H2,1-3H3,(H,24,30)(H,25,29)
• InChIKey: XKKZEJLQAVSATJ-UHFFFAOYSA-N

名称和登记号

名称

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

JChem

• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.4924805
• LogD (pH = 7.4): 0.4759704
• Log P: 0.49270168
• 摩尔折射率: 137.4471 cm^3
• 极化性: 49.38065 Å^3
• 极化表面积: 133.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.751101

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.18
• LOG S: -5.37
• 极化表面积: 133.64 Å^2
• 可自由旋转的化学键: 5