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

• ChemBase编号: 376489
• 分子式: C21H26F2N2O4S2
• 平均质量: 472.5689464
• 单一同位素质量: 472.13020576
• SMILES: c1(S(=O)(=O)N(CC(C)C)C)c(c2c(s1)CN(Cc1c(cc(cc1)F)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N(CC(C)C)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H26F2N2O4S2/c1-13(2)10-24(3)31(27,28)21-19(20(26)29-4)16-7-8-25(12-18(16)30-21)11-14-5-6-15(22)9-17(14)23/h5-6,9,13H,7-8,10-12H2,1-4H3
• InChIKey: ZOKJKUCPKXPGQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2431235
• LogD (pH = 7.4): 4.3430142
• Log P: 4.3444486
• 摩尔折射率: 116.7263 cm^3
• 极化性: 45.09115 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 4.29
• LOG S: -3.13
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5