methyl 3-(2-chlorobenzenesulfonamido)-5-{[(2-fluorophenyl)formamido]methyl}benzoate

• ChemBase编号: 560619
• 分子式: C22H18ClFN2O5S
• 平均质量: 476.9051232
• 单一同位素质量: 476.06089859
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1c(F)cccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccccc2F)cc(c1)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H18ClFN2O5S/c1-31-22(28)15-10-14(13-25-21(27)17-6-2-4-8-19(17)24)11-16(12-15)26-32(29,30)20-9-5-3-7-18(20)23/h2-12,26H,13H2,1H3,(H,25,27)
• InChIKey: XXFKMKZUSMRIFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chlorobenzenesulfonamido)-5-{[(2-fluorophenyl)formamido]methyl}benzoate
• IUPAC传统名: methyl 3-(2-chlorobenzenesulfonamido)-5-{[(2-fluorophenyl)formamido]methyl}benzoate
• 别名: methyl 3-{[(2-chlorophenyl)sulfonyl]amino}-5-{[(2-fluorobenzoyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 7.0376134
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9989429
• LogD (pH = 7.4): 3.592247
• Log P: 4.009924
• 摩尔折射率: 118.5244 cm^3
• 极化性: 45.555634 Å^3
• 极化表面积: 101.57 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: 4.03
• LOG S: -5.58
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 6