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

• ChemBase编号: 341640
• 分子式: C21H23N3O4S
• 平均质量: 413.49002
• 单一同位素质量: 413.14092723
• SMILES: c1(nc(c(o1)C)CNC(=O)c1ccc(cc1)C)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H23N3O4S/c1-4-29(26,27)24-18-8-6-5-7-17(18)21-23-19(15(3)28-21)13-22-20(25)16-11-9-14(2)10-12-16/h5-12,24H,4,13H2,1-3H3,(H,22,25)
• InChIKey: AJFXDJXXILLGNX-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}-4-methylbenzamide
• IUPAC传统名: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-methylbenzamide
• 别名: N-[(2-{2-[(ethylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 7.7728963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4132376
• LogD (pH = 7.4): 2.2823513
• Log P: 2.415288
• 摩尔折射率: 121.681 cm^3
• 极化性: 43.37885 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: 2.79
• LOG S: -5.41
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 5