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

• ChemBase编号: 687499
• 分子式: C20H23F3N2O4S2
• 平均质量: 476.5328296
• 单一同位素质量: 476.10513389
• SMILES: c1(c(c2c(s1)CN(Cc1cc(c(c(c1)F)F)F)CC2)C(=O)OC)S(=O)(=O)NCC(C)C
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC(C)C)Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C20H23F3N2O4S2/c1-11(2)8-24-31(27,28)20-17(19(26)29-3)13-4-5-25(10-16(13)30-20)9-12-6-14(21)18(23)15(22)7-12/h6-7,11,24H,4-5,8-10H2,1-3H3
• InChIKey: YUHAGRIBSNVFFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7113905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1962624
• LogD (pH = 7.4): 4.1132884
• Log P: 4.2634745
• 摩尔折射率: 112.046 cm^3
• 极化性: 43.05351 Å^3
• 极化表面积: 75.71 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: 4.43
• LOG S: -4.53
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5