methyl 6-[(4-ethoxyphenyl)methyl]-2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 856316
• 分子式: C24H32N2O5S2
• 平均质量: 492.65128
• 单一同位素质量: 492.17526413
• SMILES: c1(S(=O)(=O)N(CC(=C)C)CC)c(c2c(s1)CN(CC2)Cc1ccc(cc1)OCC)C(=O)OC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)N(CC(=C)C)CC
• InChI: InChI=1S/C24H32N2O5S2/c1-6-26(14-17(3)4)33(28,29)24-22(23(27)30-5)20-12-13-25(16-21(20)32-24)15-18-8-10-19(11-9-18)31-7-2/h8-11H,3,6-7,12-16H2,1-2,4-5H3
• InChIKey: RAUGUQWLMVKVLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(4-ethoxyphenyl)methyl]-2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(4-ethoxyphenyl)methyl]-2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(4-ethoxybenzyl)-2-{[ethyl(2-methyl-2-propen-1-yl)amino]sulfonyl}-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): 3.9207833
• LogD (pH = 7.4): 4.3363223
• Log P: 4.3452973
• 摩尔折射率: 131.9544 cm^3
• 极化性: 51.586304 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.69
• LOG S: -3.56
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6