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

• ChemBase编号: 826878
• 分子式: C23H30N2O5S2
• 平均质量: 478.6247
• 单一同位素质量: 478.15961407
• SMILES: c1(S(=O)(=O)N(Cc2ccccc2)C)c(c2c(s1)CN(C(=O)C(CC)CC)CC2)C(=O)OC
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)N(Cc1ccccc1)C)CC
• InChI: InChI=1S/C23H30N2O5S2/c1-5-17(6-2)21(26)25-13-12-18-19(15-25)31-23(20(18)22(27)30-4)32(28,29)24(3)14-16-10-8-7-9-11-16/h7-11,17H,5-6,12-15H2,1-4H3
• InChIKey: UCXRMLIVKNHXGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.174295
• LogD (pH = 7.4): 4.1742954
• Log P: 4.1742954
• 摩尔折射率: 125.2239 cm^3
• 极化性: 49.100723 Å^3
• 极化表面积: 83.99 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: 6
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.54
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5