methyl 6-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-[methyl(2-methylpropyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 341932
• 分子式: C24H34N2O5S2
• 平均质量: 494.66716
• 单一同位素质量: 494.1909142
• SMILES: c1(S(=O)(=O)N(CC(C)C)C)c(c2c(s1)CN(Cc1cc(c(cc1C)OC)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N(CC(C)C)C)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C24H34N2O5S2/c1-15(2)12-25(5)33(28,29)24-22(23(27)31-7)19-8-9-26(14-21(19)32-24)13-18-10-17(4)20(30-6)11-16(18)3/h10-11,15H,8-9,12-14H2,1-7H3
• InChIKey: SGQLQEGJISQFJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1939883
• LogD (pH = 7.4): 4.904652
• Log P: 4.928216
• 摩尔折射率: 132.8391 cm^3
• 极化性: 51.682125 Å^3
• 极化表面积: 76.15 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: 0
• Log P: 4.87
• LOG S: -3.3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5