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

• ChemBase编号: 662090
• 分子式: C20H28N2O5S2
• 平均质量: 440.57672
• 单一同位素质量: 440.14396401
• SMILES: c1(S(=O)(=O)N2CCCCCCC2)c(c2c(s1)CN(C(=O)CC=C)CC2)C(=O)OC
• Canonical SMILES: C=CCC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)N1CCCCCCC1
• InChI: InChI=1S/C20H28N2O5S2/c1-3-9-17(23)21-13-10-15-16(14-21)28-20(18(15)19(24)27-2)29(25,26)22-11-7-5-4-6-8-12-22/h3H,1,4-14H2,2H3
• InChIKey: ABDJZEZYGVGXBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azocane-1-sulfonyl)-6-(but-3-enoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azocane-1-sulfonyl)-6-(but-3-enoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azocanylsulfonyl)-6-(3-butenoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8977826
• LogD (pH = 7.4): 2.8977826
• Log P: 2.8977826
• 摩尔折射率: 112.8239 cm^3
• 极化性: 44.104717 Å^3
• 极化表面积: 83.99 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: 0
• Log P: 2.63
• LOG S: -2.73
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4