methyl 3-(butanamidomethyl)-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate

• ChemBase编号: 864510
• 分子式: C20H21F3N2O5S
• 平均质量: 458.4513496
• 单一同位素质量: 458.11232744
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)CCC)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCCC(=O)NCc1cc(cc(c1)C(=O)OC)NS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H21F3N2O5S/c1-3-5-18(26)24-12-13-8-14(19(27)30-2)10-16(9-13)25-31(28,29)17-7-4-6-15(11-17)20(21,22)23/h4,6-11,25H,3,5,12H2,1-2H3,(H,24,26)
• InChIKey: LAZPYNTWQQXALQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(butanamidomethyl)-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• IUPAC传统名: methyl 3-(butanamidomethyl)-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• 别名: methyl 3-[(butyrylamino)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): 3.428885
• LogD (pH = 7.4): 3.2483993
• Log P: 3.431956
• 摩尔折射率: 108.0343 cm^3
• 极化性: 41.246304 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.93
• LOG S: -5.1
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 5