methyl 6-[2-(2-fluorophenyl)acetyl]-2-[(2-methylpropyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 531165
• 分子式: C21H25FN2O5S2
• 平均质量: 468.5620032
• 单一同位素质量: 468.11889213
• SMILES: c1(c(c2c(s1)CN(C(=O)Cc1c(F)cccc1)CC2)C(=O)OC)S(=O)(=O)NCC(C)C
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC(C)C)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C21H25FN2O5S2/c1-13(2)11-23-31(27,28)21-19(20(26)29-3)15-8-9-24(12-17(15)30-21)18(25)10-14-6-4-5-7-16(14)22/h4-7,13,23H,8-12H2,1-3H3
• InChIKey: FFRDPVUZBBYENT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[2-(2-fluorophenyl)acetyl]-2-[(2-methylpropyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[2-(2-fluorophenyl)acetyl]-2-[(2-methylpropyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(2-fluorophenyl)acetyl]-2-[(isobutylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6662536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3122175
• LogD (pH = 7.4): 3.1528678
• Log P: 3.3148315
• 摩尔折射率: 115.9937 cm^3
• 极化性: 45.1778 Å^3
• 极化表面积: 92.78 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: 6
• 质子供体: 1
• Log P: 3.05
• LOG S: -5.16
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5