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

• ChemBase编号: 342638
• 分子式: C27H27N3O4S
• 平均质量: 489.58598
• 单一同位素质量: 489.17222736
• SMILES: c1(nc(c(o1)C)CNC(=O)c1c(c2c(C)cccc2)cccc1)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccccc1c1oc(c(n1)CNC(=O)c1ccccc1c1ccccc1C)C
• InChI: InChI=1S/C27H27N3O4S/c1-4-35(32,33)30-24-16-10-9-15-23(24)27-29-25(19(3)34-27)17-28-26(31)22-14-8-7-13-21(22)20-12-6-5-11-18(20)2/h5-16,30H,4,17H2,1-3H3,(H,28,31)
• InChIKey: PKCKNOLFBMNETI-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-(2-methylphenyl)benzamide
• IUPAC传统名: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(2-methylphenyl)benzamide
• 别名: N-[(2-{2-[(ethylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2'-methyl-2-biphenylcarboxamide

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): 4.060463
• LogD (pH = 7.4): 3.9295766
• Log P: 4.0625134
• 摩尔折射率: 146.8172 cm^3
• 极化性: 54.3132 Å^3
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.92
• LOG S: -6.71
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 6