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

• ChemBase编号: 705725
• 分子式: C23H28N2O6S2
• 平均质量: 492.60822
• 单一同位素质量: 492.13887863
• SMILES: c1(S(=O)(=O)N(CCc2ccccc2)C)c(c2c(s1)CN(C(=O)C1OCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N(CCc1ccccc1)C)C(=O)C1CCCO1
• InChI: InChI=1S/C23H28N2O6S2/c1-24(12-10-16-7-4-3-5-8-16)33(28,29)23-20(22(27)30-2)17-11-13-25(15-19(17)32-23)21(26)18-9-6-14-31-18/h3-5,7-8,18H,6,9-15H2,1-2H3
• InChIKey: GAJDRPIITYHBTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.898258
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.773929
• LogD (pH = 7.4): 2.773929
• Log P: 2.773929
• 摩尔折射率: 125.3152 cm^3
• 极化性: 49.113846 Å^3
• 极化表面积: 93.22 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: 2.56
• LOG S: -2.88
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 6