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

• ChemBase编号: 489030
• 分子式: C20H23F3N2O4S2
• 平均质量: 476.5328296
• 单一同位素质量: 476.10513389
• SMILES: c1(S(=O)(=O)NC(CC)C)c(c2c(s1)CN(Cc1c(c(ccc1F)F)F)CC2)C(=O)OC
• Canonical SMILES: CCC(NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1c(F)ccc(c1F)F)C
• InChI: InChI=1S/C20H23F3N2O4S2/c1-4-11(2)24-31(27,28)20-17(19(26)29-3)12-7-8-25(10-16(12)30-20)9-13-14(21)5-6-15(22)18(13)23/h5-6,11,24H,4,7-10H2,1-3H3
• InChIKey: WTBPMYSVNYEQDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7026997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.280456
• LogD (pH = 7.4): 4.163029
• Log P: 4.3150764
• 摩尔折射率: 111.9932 cm^3
• 极化性: 43.055645 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: 4.41
• LOG S: -4.37
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5