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

• ChemBase编号: 330898
• 分子式: C23H32N2O5S2
• 平均质量: 480.64058
• 单一同位素质量: 480.17526413
• SMILES: c1(S(=O)(=O)N(CC(C)C)C)c(c2c(s1)CN(Cc1c(OCC)cccc1)CC2)C(=O)OC
• Canonical SMILES: CCOc1ccccc1CN1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)N(CC(C)C)C
• InChI: InChI=1S/C23H32N2O5S2/c1-6-30-19-10-8-7-9-17(19)14-25-12-11-18-20(15-25)31-23(21(18)22(26)29-5)32(27,28)24(4)13-16(2)3/h7-10,16H,6,11-15H2,1-5H3
• InChIKey: DEIZCTKEASBDIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(2-ethoxyphenyl)methyl]-2-[methyl(2-methylpropyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(2-ethoxyphenyl)methyl]-2-[methyl(2-methylpropyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2-ethoxybenzyl)-2-{[isobutyl(methyl)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): 3.8906105
• LogD (pH = 7.4): 4.250961
• Log P: 4.258181
• 摩尔折射率: 127.5053 cm^3
• 极化性: 49.99633 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.45
• LOG S: -2.92
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5