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

• ChemBase编号: 729910
• 分子式: C18H30N2O4S2
• 平均质量: 402.5718
• 单一同位素质量: 402.16469945
• SMILES: c1(S(=O)(=O)N(CC)CC)c(c2c(s1)CN(CC2)CCC(C)C)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)CCC(C)C)CC
• InChI: InChI=1S/C18H30N2O4S2/c1-6-20(7-2)26(22,23)18-16(17(21)24-5)14-9-11-19(10-8-13(3)4)12-15(14)25-18/h13H,6-12H2,1-5H3
• InChIKey: JMPPZVIYWJWKIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(diethylsulfamoyl)-6-(3-methylbutyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(diethylsulfamoyl)-6-(3-methylbutyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(diethylamino)sulfonyl]-6-(3-methylbutyl)-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): 2.1245985
• LogD (pH = 7.4): 3.323365
• Log P: 3.4148023
• 摩尔折射率: 105.8561 cm^3
• 极化性: 41.582973 Å^3
• 极化表面积: 66.92 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: 4.01
• LOG S: -2.38
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4