methyl 2-{[2-(2-fluorophenyl)ethyl]sulfamoyl}-6-(4-methylpentanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 489627
• 分子式: C23H29FN2O5S2
• 平均质量: 496.6151632
• 单一同位素质量: 496.15019226
• SMILES: c1(c(c2c(s1)CN(C(=O)CCC(C)C)CC2)C(=O)OC)S(=O)(=O)NCCc1c(F)cccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1ccccc1F)C(=O)CCC(C)C
• InChI: InChI=1S/C23H29FN2O5S2/c1-15(2)8-9-20(27)26-13-11-17-19(14-26)32-23(21(17)22(28)31-3)33(29,30)25-12-10-16-6-4-5-7-18(16)24/h4-7,15,25H,8-14H2,1-3H3
• InChIKey: IBFIXFLOOFSJDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(2-fluorophenyl)ethyl]sulfamoyl}-6-(4-methylpentanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{[2-(2-fluorophenyl)ethyl]sulfamoyl}-6-(4-methylpentanoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-({[2-(2-fluorophenyl)ethyl]amino}sulfonyl)-6-(4-methylpentanoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.666019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1233997
• LogD (pH = 7.4): 3.9639826
• Log P: 4.126015
• 摩尔折射率: 125.2727 cm^3
• 极化性: 48.832386 Å^3
• 极化表面积: 92.78 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: 6
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.82
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 7