methyl 6-[(2-methylphenyl)methyl]-2-(phenylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 699448
• 分子式: C23H24N2O4S2
• 平均质量: 456.57766
• 单一同位素质量: 456.11774926
• SMILES: c1(S(=O)(=O)Nc2ccccc2)c(c2c(s1)CN(Cc1c(C)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1)Cc1ccccc1C
• InChI: InChI=1S/C23H24N2O4S2/c1-16-8-6-7-9-17(16)14-25-13-12-19-20(15-25)30-23(21(19)22(26)29-2)31(27,28)24-18-10-4-3-5-11-18/h3-11,24H,12-15H2,1-2H3
• InChIKey: KFBWIWYZCIKBTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(2-methylphenyl)methyl]-2-(phenylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(2-methylphenyl)methyl]-2-(phenylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(anilinosulfonyl)-6-(2-methylbenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 5.379333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8032086
• LogD (pH = 7.4): 3.8518796
• Log P: 3.9299412
• 摩尔折射率: 122.4714 cm^3
• 极化性: 47.75914 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 4.79
• LOG S: -3.85
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5