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

• ChemBase编号: 571056
• 分子式: C23H25F3N2O5S
• 平均质量: 498.5152096
• 单一同位素质量: 498.14362757
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1CCCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2CCCCC2)cc(c1)NS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H25F3N2O5S/c1-33-22(30)17-10-15(14-27-21(29)16-6-3-2-4-7-16)11-19(12-17)28-34(31,32)20-9-5-8-18(13-20)23(24,25)26/h5,8-13,16,28H,2-4,6-7,14H2,1H3,(H,27,29)
• InChIKey: JAJHBXLRBCEVLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(cyclohexylformamido)methyl]-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• IUPAC传统名: methyl 3-[(cyclohexylformamido)methyl]-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• 别名: methyl 3-{[(cyclohexylcarbonyl)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): 4.3972826
• LogD (pH = 7.4): 4.216797
• Log P: 4.400354
• 摩尔折射率: 120.0086 cm^3
• 极化性: 45.994175 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: 4.9
• LOG S: -6.04
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 6