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

• ChemBase编号: 435825
• 分子式: C17H23F3N2O5S2
• 平均质量: 456.5001296
• 单一同位素质量: 456.10004851
• SMILES: c1(S(=O)(=O)N(CC)CC)c(c2c(s1)CN(C(=O)CCC(F)(F)F)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)CCC(F)(F)F)CC
• InChI: InChI=1S/C17H23F3N2O5S2/c1-4-22(5-2)29(25,26)16-14(15(24)27-3)11-7-9-21(10-12(11)28-16)13(23)6-8-17(18,19)20/h4-10H2,1-3H3
• InChIKey: MIUZOTVXMGXUKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(diethylsulfamoyl)-6-(4,4,4-trifluorobutanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(diethylsulfamoyl)-6-(4,4,4-trifluorobutanoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(diethylamino)sulfonyl]-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): 2.3660445
• LogD (pH = 7.4): 2.3660445
• Log P: 2.3660445
• 摩尔折射率: 101.7163 cm^3
• 极化性: 39.088226 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.07
• LOG S: -3.27
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4