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

• ChemBase编号: 406031
• 分子式: C22H24FN3O4S
• 平均质量: 445.5070632
• 单一同位素质量: 445.14715548
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)CC(C)C)cccc1)c1cc(F)ccc1
• Canonical SMILES: CC(CC(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C22H24FN3O4S/c1-14(2)11-21(27)24-13-20-15(3)30-22(25-20)18-9-4-5-10-19(18)26-31(28,29)17-8-6-7-16(23)12-17/h4-10,12,14,26H,11,13H2,1-3H3,(H,24,27)
• InChIKey: LKYFNSDQRYDYRQ-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)-3-methylbutanamide
• IUPAC传统名: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3-methylbutanamide
• 别名: N-{[2-(2-{[(3-fluorophenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylbutanamide

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): 3.2162552
• LogD (pH = 7.4): 2.7950125
• Log P: 3.2280464
• 摩尔折射率: 125.2388 cm^3
• 极化性: 45.16529 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: 3.33
• LOG S: -5.58
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 6