methyl 3-(4-fluorobenzenesulfonamido)-5-{[2-(thiophen-2-yl)acetamido]methyl}benzoate

• ChemBase编号: 444839
• 分子式: C21H19FN2O5S2
• 平均质量: 462.5143632
• 单一同位素质量: 462.07194194
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)Cc1sccc1)c1ccc(cc1)F
• Canonical SMILES: COC(=O)c1cc(CNC(=O)Cc2cccs2)cc(c1)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H19FN2O5S2/c1-29-21(26)15-9-14(13-23-20(25)12-18-3-2-8-30-18)10-17(11-15)24-31(27,28)19-6-4-16(22)5-7-19/h2-11,24H,12-13H2,1H3,(H,23,25)
• InChIKey: ZSWZWWBEWBUHEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-fluorobenzenesulfonamido)-5-{[2-(thiophen-2-yl)acetamido]methyl}benzoate
• IUPAC传统名: methyl 3-(4-fluorobenzenesulfonamido)-5-{[2-(thiophen-2-yl)acetamido]methyl}benzoate
• 别名: methyl 3-{[(4-fluorophenyl)sulfonyl]amino}-5-{[(2-thienylacetyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 7.8130226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2970598
• LogD (pH = 7.4): 3.1757793
• Log P: 3.298926
• 摩尔折射率: 114.6609 cm^3
• 极化性: 44.369995 Å^3
• 极化表面积: 101.57 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: 2.9
• LOG S: -5.07
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 7