methyl 3-(pyrazine-2-amido)-5-[2-(trifluoromethyl)benzenesulfonamidomethyl]benzoate

• ChemBase编号: 470847
• 分子式: C21H17F3N4O5S
• 平均质量: 494.4436896
• 单一同位素质量: 494.08717532
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1)NCc1cc(C(=O)OC)cc(NC(=O)c2nccnc2)c1
• Canonical SMILES: COC(=O)c1cc(CNS(=O)(=O)c2ccccc2C(F)(F)F)cc(c1)NC(=O)c1cnccn1
• InChI: InChI=1S/C21H17F3N4O5S/c1-33-20(30)14-8-13(9-15(10-14)28-19(29)17-12-25-6-7-26-17)11-27-34(31,32)18-5-3-2-4-16(18)21(22,23)24/h2-10,12,27H,11H2,1H3,(H,28,29)
• InChIKey: CBMCSJMTMBAJEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(pyrazine-2-amido)-5-[2-(trifluoromethyl)benzenesulfonamidomethyl]benzoate
• IUPAC传统名: methyl 3-(pyrazine-2-amido)-5-[2-(trifluoromethyl)benzenesulfonamidomethyl]benzoate
• 别名: methyl 3-[(2-pyrazinylcarbonyl)amino]-5-[({[2-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 8.864611
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.450975
• LogD (pH = 7.4): 2.4381528
• Log P: 2.4511416
• 摩尔折射率: 116.5719 cm^3
• 极化性: 43.570812 Å^3
• 极化表面积: 127.35 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: 8
• 质子供体: 2
• Log P: 2.89
• LOG S: -5.12
• 极化表面积: 127.35 Å^2
• 可自由旋转的化学键: 6