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

• ChemBase编号: 486842
• 分子式: C19H23ClN2O5S2
• 平均质量: 458.97932
• 单一同位素质量: 458.07369153
• SMILES: c1(c(c2c(s1)CN(CC2)Cc1ccc(Cl)cc1)C(=O)OC)S(=O)(=O)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN2O5S2/c1-26-10-8-21-29(24,25)19-17(18(23)27-2)15-7-9-22(12-16(15)28-19)11-13-3-5-14(20)6-4-13/h3-6,21H,7-12H2,1-2H3
• InChIKey: MCJHHIHZGUVQNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.707138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8872063
• LogD (pH = 7.4): 2.9925182
• Log P: 3.1481345
• 摩尔折射率: 113.5009 cm^3
• 极化性: 44.59876 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.64
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6