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

• ChemBase编号: 592592
• 分子式: C21H22FN3O4S2
• 平均质量: 463.5454832
• 单一同位素质量: 463.10357642
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)CCSC)cccc1)c1cc(F)ccc1
• Canonical SMILES: CSCCC(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)c1cccc(c1)F
• InChI: InChI=1S/C21H22FN3O4S2/c1-14-19(13-23-20(26)10-11-30-2)24-21(29-14)17-8-3-4-9-18(17)25-31(27,28)16-7-5-6-15(22)12-16/h3-9,12,25H,10-11,13H2,1-2H3,(H,23,26)
• InChIKey: YJAVOLTWXRTLJR-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-(methylsulfanyl)propanamide
• IUPAC传统名: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3-(methylsulfanyl)propanamide
• 别名: N-{[2-(2-{[(3-fluorophenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(methylthio)propanamide

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): 2.842275
• LogD (pH = 7.4): 2.4210317
• Log P: 2.8540661
• 摩尔折射率: 128.5435 cm^3
• 极化性: 46.397583 Å^3
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.81
• LOG S: -5.49
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 7