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

• ChemBase编号: 768864
• 分子式: C20H27F3N2O5S2
• 平均质量: 496.5639896
• 单一同位素质量: 496.13134863
• SMILES: c1(S(=O)(=O)N2CCCCCCC2)c(c2c(s1)CN(C(=O)CCC(F)(F)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCCC1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C20H27F3N2O5S2/c1-30-18(27)17-14-8-12-24(16(26)7-9-20(21,22)23)13-15(14)31-19(17)32(28,29)25-10-5-3-2-4-6-11-25/h2-13H2,1H3
• InChIKey: UGMPDAAFWJFUMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azocane-1-sulfonyl)-6-(4,4,4-trifluorobutanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azocane-1-sulfonyl)-6-(4,4,4-trifluorobutanoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azocanylsulfonyl)-6-(4,4,4-trifluorobutanoyl)-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): 3.391932
• LogD (pH = 7.4): 3.3919322
• Log P: 3.3919322
• 摩尔折射率: 113.5631 cm^3
• 极化性: 43.81106 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.88
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4