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

• ChemBase编号: 386610
• 分子式: C20H23ClN2O5S2
• 平均质量: 470.99002
• 单一同位素质量: 470.07369153
• SMILES: c1(c(c2c(s1)CN(C(=O)C(C)C)CC2)C(=O)OC)S(=O)(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccc(cc1)Cl)C(=O)C(C)C
• InChI: InChI=1S/C20H23ClN2O5S2/c1-12(2)18(24)23-9-8-15-16(11-23)29-20(17(15)19(25)28-3)30(26,27)22-10-13-4-6-14(21)7-5-13/h4-7,12,22H,8-11H2,1-3H3
• InChIKey: DBEGVVYQQAAQLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6527696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6628304
• LogD (pH = 7.4): 3.4995732
• Log P: 3.6655264
• 摩尔折射率: 115.93 cm^3
• 极化性: 45.526173 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: 3.0
• LOG S: -4.86
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4