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

• ChemBase编号: 745197
• 分子式: C21H25ClN2O5S2
• 平均质量: 485.0166
• 单一同位素质量: 484.08934159
• SMILES: c1(c(c2c(s1)CN(C(=O)CC(C)C)CC2)C(=O)OC)S(=O)(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1cccc(c1)Cl)C(=O)CC(C)C
• InChI: InChI=1S/C21H25ClN2O5S2/c1-13(2)9-18(25)24-8-7-16-17(12-24)30-21(19(16)20(26)29-3)31(27,28)23-11-14-5-4-6-15(22)10-14/h4-6,10,13,23H,7-9,11-12H2,1-3H3
• InChIKey: JYHXWKGBKKJSHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.652767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8514318
• LogD (pH = 7.4): 3.688174
• Log P: 3.854128
• 摩尔折射率: 120.5051 cm^3
• 极化性: 47.354195 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: 3.62
• LOG S: -5.67
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5