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

• ChemBase编号: 497180
• 分子式: C22H25ClN2O5S2
• 平均质量: 497.0273
• 单一同位素质量: 496.08934159
• SMILES: c1(c(c2c(s1)CN(C(=O)C1(c3ccc(cc3)Cl)CCC1)CC2)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H25ClN2O5S2/c1-3-24-32(28,29)20-18(19(26)30-2)16-9-12-25(13-17(16)31-20)21(27)22(10-4-11-22)14-5-7-15(23)8-6-14/h5-8,24H,3-4,9-13H2,1-2H3
• InChIKey: DHFNDJCSXNFOKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6679053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9659183
• LogD (pH = 7.4): 3.8070424
• Log P: 3.9685223
• 摩尔折射率: 123.4608 cm^3
• 极化性: 48.469994 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.47
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4