methyl 2-[(3,4-difluorophenyl)sulfamoyl]-6-(3-methylbutanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 843395
• 分子式: C20H22F2N2O5S2
• 平均质量: 472.5258864
• 单一同位素质量: 472.09382025
• SMILES: c1(S(=O)(=O)Nc2cc(c(cc2)F)F)c(c2c(s1)CN(C(=O)CC(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(c(c1)F)F)C(=O)CC(C)C
• InChI: InChI=1S/C20H22F2N2O5S2/c1-11(2)8-17(25)24-7-6-13-16(10-24)30-20(18(13)19(26)29-3)31(27,28)23-12-4-5-14(21)15(22)9-12/h4-5,9,11,23H,6-8,10H2,1-3H3
• InChIKey: LNXHVFGPPMDEJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.650979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2705495
• LogD (pH = 7.4): 2.5814216
• Log P: 3.4689724
• 摩尔折射率: 111.2981 cm^3
• 极化性: 43.128662 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.9
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4