methyl 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-[methyl(2-methylpropyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 483048
• 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(CC(C)C)C)c(c2c(s1)CN(Cc1cc3c(OCC3)cc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N(CC(C)C)C)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C23H30N2O5S2/c1-15(2)12-24(3)32(27,28)23-21(22(26)29-4)18-7-9-25(14-20(18)31-23)13-16-5-6-19-17(11-16)8-10-30-19/h5-6,11,15H,7-10,12-14H2,1-4H3
• InChIKey: MEGNHHGVEBBYES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-[methyl(2-methylpropyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-[methyl(2-methylpropyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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): 3.423441
• LogD (pH = 7.4): 3.9288845
• Log P: 3.9412618
• 摩尔折射率: 126.0663 cm^3
• 极化性: 49.20076 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.05
• LOG S: -3.03
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5