methyl 3-(4-fluorobenzenesulfonamido)-5-({[2-(methylsulfanyl)-1,3-thiazol-4-yl]formamido}methyl)benzoate

• ChemBase编号: 837992
• 分子式: C20H18FN3O5S3
• 平均质量: 495.5674232
• 单一同位素质量: 495.03926191
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1nc(sc1)SC)c1ccc(cc1)F
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2csc(n2)SC)cc(c1)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H18FN3O5S3/c1-29-19(26)13-7-12(10-22-18(25)17-11-31-20(23-17)30-2)8-15(9-13)24-32(27,28)16-5-3-14(21)4-6-16/h3-9,11,24H,10H2,1-2H3,(H,22,25)
• InChIKey: JFNNVIUTKXZFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-fluorobenzenesulfonamido)-5-({[2-(methylsulfanyl)-1,3-thiazol-4-yl]formamido}methyl)benzoate
• IUPAC传统名: methyl 3-(4-fluorobenzenesulfonamido)-5-({[2-(methylsulfanyl)-1,3-thiazol-4-yl]formamido}methyl)benzoate
• 别名: methyl 3-{[(4-fluorophenyl)sulfonyl]amino}-5-[({[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}amino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 7.8130183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7611232
• LogD (pH = 7.4): 3.6398418
• Log P: 3.7629898
• 摩尔折射率: 120.7882 cm^3
• 极化性: 46.432716 Å^3
• 极化表面积: 114.46 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: 6
• 质子供体: 2
• Log P: 4.22
• LOG S: -6.1
• 极化表面积: 114.46 Å^2
• 可自由旋转的化学键: 6