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

• ChemBase编号: 358748
• 分子式: C26H24FN3O4S
• 平均质量: 493.5498632
• 单一同位素质量: 493.14715548
• SMILES: c1(nc(c(o1)C)CNC(=O)c1ccc(c2c(F)cccc2)cc1)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccccc1c1oc(c(n1)CNC(=O)c1ccc(cc1)c1ccccc1F)C
• InChI: InChI=1S/C26H24FN3O4S/c1-3-35(32,33)30-23-11-7-5-9-21(23)26-29-24(17(2)34-26)16-28-25(31)19-14-12-18(13-15-19)20-8-4-6-10-22(20)27/h4-15,30H,3,16H2,1-2H3,(H,28,31)
• InChIKey: PQQIRTABTMIMHT-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-(2-fluorophenyl)benzamide
• IUPAC传统名: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-fluorophenyl)benzamide
• 别名: N-[(2-{2-[(ethylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2'-fluoro-4-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): 3.6897435
• LogD (pH = 7.4): 3.5588572
• Log P: 3.6917937
• 摩尔折射率: 141.9924 cm^3
• 极化性: 52.202183 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: 4.36
• LOG S: -7.03
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 6