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

• ChemBase编号: 318616
• 分子式: C21H24F2N2O5S2
• 平均质量: 486.5524664
• 单一同位素质量: 486.10947032
• SMILES: c1(S(=O)(=O)NC(CC)C)c(c2c(s1)CN(C(=O)Cc1c(F)cccc1F)CC2)C(=O)OC
• Canonical SMILES: CCC(NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C21H24F2N2O5S2/c1-4-12(2)24-32(28,29)21-19(20(27)30-3)13-8-9-25(11-17(13)31-21)18(26)10-14-15(22)6-5-7-16(14)23/h5-7,12,24H,4,8-11H2,1-3H3
• InChIKey: AGYBTLSEEQMNMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6578245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5064707
• LogD (pH = 7.4): 3.3446865
• Log P: 3.5091357
• 摩尔折射率: 116.1573 cm^3
• 极化性: 44.95156 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: 3.11
• LOG S: -5.0
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5