methyl 2-(azocane-1-sulfonyl)-6-(oxolane-2-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 523075
• 分子式: C21H30N2O6S2
• 平均质量: 470.6027
• 单一同位素质量: 470.15452869
• SMILES: c1(S(=O)(=O)N2CCCCCCC2)c(c2c(s1)CN(C(=O)C1OCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCCC1)C(=O)C1CCCO1
• InChI: InChI=1S/C21H30N2O6S2/c1-28-20(25)18-15-9-12-22(19(24)16-8-7-13-29-16)14-17(15)30-21(18)31(26,27)23-10-5-3-2-4-6-11-23/h16H,2-14H2,1H3
• InChIKey: BOAXLXYHWBAMCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azocane-1-sulfonyl)-6-(oxolane-2-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azocane-1-sulfonyl)-6-(oxolane-2-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azocanylsulfonyl)-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): 2.5002983
• LogD (pH = 7.4): 2.5002983
• Log P: 2.5002983
• 摩尔折射率: 117.2916 cm^3
• 极化性: 46.20598 Å^3
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.77
• LOG S: -1.95
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 3