methyl 6-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2-(methylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 479484
• 分子式: C21H23ClN2O5S2
• 平均质量: 483.00072
• 单一同位素质量: 482.07369153
• SMILES: c1(c(c2c(s1)CN(C(=O)C1(c3ccc(cc3)Cl)CCC1)CC2)C(=O)OC)S(=O)(=O)NC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC)C(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H23ClN2O5S2/c1-23-31(27,28)19-17(18(25)29-2)15-8-11-24(12-16(15)30-19)20(26)21(9-3-10-21)13-4-6-14(22)7-5-13/h4-7,23H,3,8-12H2,1-2H3
• InChIKey: VPCJBJWFHXJUSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2-(methylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2-(methylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-2-[(methylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6771617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.609165
• LogD (pH = 7.4): 3.452925
• Log P: 3.6117144
• 摩尔折射率: 118.7122 cm^3
• 极化性: 46.642555 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.07
• LOG S: -5.04
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4