methyl 2-[methyl(2-methylpropyl)sulfamoyl]-6-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 552325
• 分子式: C24H32N2O5S2
• 平均质量: 492.65128
• 单一同位素质量: 492.17526413
• SMILES: c1(S(=O)(=O)N(CC(C)C)C)c(c2c(s1)CN(Cc1c(OCC=C)cccc1)CC2)C(=O)OC
• Canonical SMILES: C=CCOc1ccccc1CN1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)N(CC(C)C)C
• InChI: InChI=1S/C24H32N2O5S2/c1-6-13-31-20-10-8-7-9-18(20)15-26-12-11-19-21(16-26)32-24(22(19)23(27)30-5)33(28,29)25(4)14-17(2)3/h6-10,17H,1,11-16H2,2-5H3
• InChIKey: HPQFUCALAUMVEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[methyl(2-methylpropyl)sulfamoyl]-6-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[methyl(2-methylpropyl)sulfamoyl]-6-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[2-(allyloxy)benzyl]-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): 4.25407
• LogD (pH = 7.4): 4.625081
• Log P: 4.632623
• 摩尔折射率: 131.9194 cm^3
• 极化性: 51.586327 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.69
• LOG S: -3.07
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8