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

• ChemBase编号: 355155
• 分子式: C23H27N3O5S
• 平均质量: 457.54258
• 单一同位素质量: 457.16714198
• SMILES: c1(nc(c(o1)C)CNC(=O)CCc1c(OC)cccc1)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: COc1ccccc1CCC(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)CC
• InChI: InChI=1S/C23H27N3O5S/c1-4-32(28,29)26-19-11-7-6-10-18(19)23-25-20(16(2)31-23)15-24-22(27)14-13-17-9-5-8-12-21(17)30-3/h5-12,26H,4,13-15H2,1-3H3,(H,24,27)
• InChIKey: PDIVFLFFXPYMOJ-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}-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(2-methoxyphenyl)propanamide
• 别名: N-[(2-{2-[(ethylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 7.7728972
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1668792
• LogD (pH = 7.4): 2.0359929
• Log P: 2.1689293
• 摩尔折射率: 131.7554 cm^3
• 极化性: 48.036922 Å^3
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.43
• LOG S: -4.85
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 7