methyl 6-(oxan-4-yl)-2-[(2-phenylethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 335176
• 分子式: C22H28N2O5S2
• 平均质量: 464.59812
• 单一同位素质量: 464.14396401
• SMILES: c1(c(c2c(s1)CN(CC2)C1CCOCC1)C(=O)OC)S(=O)(=O)NCCc1ccccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C22H28N2O5S2/c1-28-21(25)20-18-8-12-24(17-9-13-29-14-10-17)15-19(18)30-22(20)31(26,27)23-11-7-16-5-3-2-4-6-16/h2-6,17,23H,7-15H2,1H3
• InChIKey: MJAZZYNBXLLDKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7460036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7404561
• LogD (pH = 7.4): 2.6305308
• Log P: 2.6354878
• 摩尔折射率: 120.8831 cm^3
• 极化性: 47.46189 Å^3
• 极化表面积: 84.94 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: 1
• Log P: 2.94
• LOG S: -3.94
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6