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

• ChemBase编号: 495694
• 分子式: C25H26N2O5S2
• 平均质量: 498.61434
• 单一同位素质量: 498.12831394
• SMILES: c1(S(=O)(=O)Nc2ccc(cc2)C)c(c2c(s1)CN(Cc1cc3c(OCC3)cc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(cc1)C)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C25H26N2O5S2/c1-16-3-6-19(7-4-16)26-34(29,30)25-23(24(28)31-2)20-9-11-27(15-22(20)33-25)14-17-5-8-21-18(13-17)10-12-32-21/h3-8,13,26H,9-12,14-15H2,1-2H3
• InChIKey: LCGVHUZADNKFTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-[(4-methylphenyl)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-[(4-methylphenyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-{[(4-methylphenyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 5.3470235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9302893
• LogD (pH = 7.4): 3.7553031
• Log P: 4.002218
• 摩尔折射率: 132.2442 cm^3
• 极化性: 51.32963 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.89
• LOG S: -4.55
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5