methyl 3-[(cyclohexylformamido)methyl]-5-(4-fluorobenzenesulfonamido)benzoate

• ChemBase编号: 419745
• 分子式: C22H25FN2O5S
• 平均质量: 448.5077032
• 单一同位素质量: 448.14682113
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2CCCCC2)cc(c1)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O5S/c1-30-22(27)17-11-15(14-24-21(26)16-5-3-2-4-6-16)12-19(13-17)25-31(28,29)20-9-7-18(23)8-10-20/h7-13,16,25H,2-6,14H2,1H3,(H,24,26)
• InChIKey: JTSJHXYAWPWCOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(cyclohexylformamido)methyl]-5-(4-fluorobenzenesulfonamido)benzoate
• IUPAC传统名: methyl 3-[(cyclohexylformamido)methyl]-5-(4-fluorobenzenesulfonamido)benzoate
• 别名: methyl 3-{[(cyclohexylcarbonyl)amino]methyl}-5-{[(4-fluorophenyl)sulfonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 7.813023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6633408
• LogD (pH = 7.4): 3.5420604
• Log P: 3.6652071
• 摩尔折射率: 114.2513 cm^3
• 极化性: 44.555576 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 7
• 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: -5.0
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 6