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

• ChemBase编号: 369170
• 分子式: C22H25N3O4S
• 平均质量: 427.5166
• 单一同位素质量: 427.1565773
• SMILES: c1(nc(c(o1)C)CNC(=O)c1c(c(ccc1)C)C)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1cccc(c1C)C
• InChI: InChI=1S/C22H25N3O4S/c1-5-30(27,28)25-19-12-7-6-10-18(19)22-24-20(16(4)29-22)13-23-21(26)17-11-8-9-14(2)15(17)3/h6-12,25H,5,13H2,1-4H3,(H,23,26)
• InChIKey: BFSLPRDQQOOXPX-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}-2,3-dimethylbenzamide
• IUPAC传统名: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3-dimethylbenzamide
• 别名: N-[(2-{2-[(ethylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,3-dimethylbenzamide

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): 2.926659
• LogD (pH = 7.4): 2.7957726
• Log P: 2.9287093
• 摩尔折射率: 126.7222 cm^3
• 极化性: 45.14159 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: 2.9
• LOG S: -5.64
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 5