methyl 3-[(furan-2-ylformamido)methyl]-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate

• ChemBase编号: 602070
• 分子式: C21H17F3N2O6S
• 平均质量: 482.4296896
• 单一同位素质量: 482.07594193
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1occc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)c1ccco1)NS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H17F3N2O6S/c1-31-20(28)14-8-13(12-25-19(27)18-6-3-7-32-18)9-16(10-14)26-33(29,30)17-5-2-4-15(11-17)21(22,23)24/h2-11,26H,12H2,1H3,(H,25,27)
• InChIKey: QXPJLCBTAKTEEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(furan-2-ylformamido)methyl]-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• IUPAC传统名: methyl 3-[(furan-2-ylformamido)methyl]-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• 别名: methyl 3-[(2-furoylamino)methyl]-5-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 7.59597
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1982017
• LogD (pH = 7.4): 3.0177145
• Log P: 3.2012727
• 摩尔折射率: 111.8678 cm^3
• 极化性: 42.073215 Å^3
• 极化表面积: 114.71 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: 3.93
• LOG S: -5.73
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 6