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

• ChemBase编号: 517746
• 分子式: C21H22FN3O4S
• 平均质量: 431.4804832
• 单一同位素质量: 431.13150542
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)CCC)cccc1)c1cc(F)ccc1
• Canonical SMILES: CCCC(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)c1cccc(c1)F
• InChI: InChI=1S/C21H22FN3O4S/c1-3-7-20(26)23-13-19-14(2)29-21(24-19)17-10-4-5-11-18(17)25-30(27,28)16-9-6-8-15(22)12-16/h4-6,8-12,25H,3,7,13H2,1-2H3,(H,23,26)
• InChIKey: RQEMLUUASLFOAG-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)butanamide
• IUPAC传统名: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)butanamide
• 别名: N-{[2-(2-{[(3-fluorophenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}butanamide

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): 2.9292362
• LogD (pH = 7.4): 2.5079935
• Log P: 2.9410274
• 摩尔折射率: 120.6902 cm^3
• 极化性: 43.332287 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: 2.93
• LOG S: -5.04
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 5