methyl 3-(pent-4-enamidomethyl)-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate

• ChemBase编号: 381740
• 分子式: C21H21F3N2O5S
• 平均质量: 470.4620496
• 单一同位素质量: 470.11232744
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)CCC=C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: C=CCCC(=O)NCc1cc(cc(c1)C(=O)OC)NS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H21F3N2O5S/c1-3-4-8-19(27)25-13-14-9-15(20(28)31-2)11-17(10-14)26-32(29,30)18-7-5-6-16(12-18)21(22,23)24/h3,5-7,9-12,26H,1,4,8,13H2,2H3,(H,25,27)
• InChIKey: HWICKOKXSAQUHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(pent-4-enamidomethyl)-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• IUPAC传统名: methyl 3-(pent-4-enamidomethyl)-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• 别名: methyl 3-[(4-pentenoylamino)methyl]-5-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 7.5959744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5694656
• LogD (pH = 7.4): 3.38898
• Log P: 3.5725367
• 摩尔折射率: 112.6794 cm^3
• 极化性: 42.809116 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.97
• LOG S: -5.33
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 8