methyl 2-[(2,3-dihydro-1H-inden-5-yl)sulfamoyl]-6-(2-ethylbutanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 708111
• 分子式: C24H30N2O5S2
• 平均质量: 490.6354
• 单一同位素质量: 490.15961407
• SMILES: c1(S(=O)(=O)Nc2cc3c(cc2)CCC3)c(c2c(s1)CN(C(=O)C(CC)CC)CC2)C(=O)OC
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)Nc1ccc2c(c1)CCC2)CC
• InChI: InChI=1S/C24H30N2O5S2/c1-4-15(5-2)22(27)26-12-11-19-20(14-26)32-24(21(19)23(28)31-3)33(29,30)25-18-10-9-16-7-6-8-17(16)13-18/h9-10,13,15,25H,4-8,11-12,14H2,1-3H3
• InChIKey: QJYMDYIQEGASMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(2,3-dihydro-1H-inden-5-yl)sulfamoyl]-6-(2-ethylbutanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(2,3-dihydro-1H-inden-5-yl)sulfamoyl]-6-(2-ethylbutanoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(2,3-dihydro-1H-inden-5-ylamino)sulfonyl]-6-(2-ethylbutanoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 5.7290177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.718632
• LogD (pH = 7.4): 4.0141487
• Log P: 4.89179
• 摩尔折射率: 128.3734 cm^3
• 极化性: 50.061558 Å^3
• 极化表面积: 92.78 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: 5
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.24
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4