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

• ChemBase编号: 453995
• 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)C1CCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)C1CCC1)NS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H21F3N2O5S/c1-31-20(28)15-8-13(12-25-19(27)14-4-2-5-14)9-17(10-15)26-32(29,30)18-7-3-6-16(11-18)21(22,23)24/h3,6-11,14,26H,2,4-5,12H2,1H3,(H,25,27)
• InChIKey: NMEDOBAKSFNZJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(cyclobutylformamido)methyl]-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• IUPAC传统名: methyl 3-[(cyclobutylformamido)methyl]-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• 别名: methyl 3-{[(cyclobutylcarbonyl)amino]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): 3.5081453
• LogD (pH = 7.4): 3.3276596
• Log P: 3.5112164
• 摩尔折射率: 110.8066 cm^3
• 极化性: 42.36127 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: 3.78
• LOG S: -5.36
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 6