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

• ChemBase编号: 372108
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: c1(nc(c(o1)C)CNC(=O)C(C)C)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccccc1c1nc(c(o1)C)CNC(=O)C(C)C
• InChI: InChI=1S/C17H23N3O4S/c1-5-25(22,23)20-14-9-7-6-8-13(14)17-19-15(12(4)24-17)10-18-16(21)11(2)3/h6-9,11,20H,5,10H2,1-4H3,(H,18,21)
• InChIKey: DSVRMODXOVDCJY-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-methylpropanamide
• IUPAC传统名: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methylpropanamide
• 别名: N-[(2-{2-[(ethylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 7.772897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2891641
• LogD (pH = 7.4): 1.1582775
• Log P: 1.2912142
• 摩尔折射率: 105.1707 cm^3
• 极化性: 37.78108 Å^3
• 极化表面积: 101.3 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: 2
• Log P: 1.25
• LOG S: -3.53
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 4