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

• ChemBase编号: 438424
• 分子式: C23H26N2O6S2
• 平均质量: 490.59234
• 单一同位素质量: 490.12322856
• SMILES: c1(S(=O)(=O)Nc2cc3c(cc2)CCC3)c(c2c(s1)CN(C(=O)C1OCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc2c(c1)CCC2)C(=O)C1CCCO1
• InChI: InChI=1S/C23H26N2O6S2/c1-30-22(27)20-17-9-10-25(21(26)18-6-3-11-31-18)13-19(17)32-23(20)33(28,29)24-16-8-7-14-4-2-5-15(14)12-16/h7-8,12,18,24H,2-6,9-11,13H2,1H3
• InChIKey: NAQQDHNZJPBMNH-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-(oxolane-2-carbonyl)-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-(oxolane-2-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(2,3-dihydro-1H-inden-5-ylamino)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: 5.7290177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0296052
• LogD (pH = 7.4): 2.3251214
• Log P: 3.2027628
• 摩尔折射率: 123.7097 cm^3
• 极化性: 48.245556 Å^3
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.08
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 4