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

• ChemBase编号: 860241
• 分子式: C21H22F2N2O5S2
• 平均质量: 484.5365864
• 单一同位素质量: 484.09382025
• SMILES: c1(c(c2c(s1)CN(C(=O)CC1CC1)CC2)C(=O)OC)S(=O)(=O)NCc1cc(c(cc1)F)F
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccc(c(c1)F)F)C(=O)CC1CC1
• InChI: InChI=1S/C21H22F2N2O5S2/c1-30-20(27)19-14-6-7-25(18(26)9-12-2-3-12)11-17(14)31-21(19)32(28,29)24-10-13-4-5-15(22)16(23)8-13/h4-5,8,12,24H,2-3,6-7,9-11H2,1H3
• InChIKey: XIKVFAMJXGIYQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6527643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.069065
• LogD (pH = 7.4): 2.9058065
• Log P: 3.0717614
• 摩尔折射率: 114.3309 cm^3
• 极化性: 44.246643 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: 2.64
• LOG S: -5.34
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6