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

• ChemBase编号: 453577
• 分子式: C26H24FN3O4S
• 平均质量: 493.5498632
• 单一同位素质量: 493.14715548
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)c2c(ccc(c2)C)C)cccc1)c1cc(F)ccc1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C26H24FN3O4S/c1-16-11-12-17(2)22(13-16)25(31)28-15-24-18(3)34-26(29-24)21-9-4-5-10-23(21)30-35(32,33)20-8-6-7-19(27)14-20/h4-14,30H,15H2,1-3H3,(H,28,31)
• InChIKey: PKUDXHJQXVCMPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2,5-dimethylbenzamide
• IUPAC传统名: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2,5-dimethylbenzamide
• 别名: N-{[2-(2-{[(3-fluorophenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 7.006321
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.6651487
• LogD (pH = 7.4): 4.243906
• Log P: 4.67694
• 摩尔折射率: 142.2152 cm^3
• 极化性: 50.68373 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: 4.41
• LOG S: -7.29
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 6