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

• ChemBase编号: 357479
• 分子式: C19H30N2O5S2
• 平均质量: 430.5819
• 单一同位素质量: 430.15961407
• SMILES: c1(S(=O)(=O)N(CC)CC)c(c2c(s1)CN(C(=O)CC(CC)C)CC2)C(=O)OC
• Canonical SMILES: CCC(CC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)N(CC)CC)C
• InChI: InChI=1S/C19H30N2O5S2/c1-6-13(4)11-16(22)20-10-9-14-15(12-20)27-19(17(14)18(23)26-5)28(24,25)21(7-2)8-3/h13H,6-12H2,1-5H3
• InChIKey: OZNQLTFLTAEESI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(diethylsulfamoyl)-6-(3-methylpentanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(diethylsulfamoyl)-6-(3-methylpentanoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(diethylamino)sulfonyl]-6-(3-methylpentanoyl)-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): 2.9074707
• LogD (pH = 7.4): 2.9074707
• Log P: 2.9074707
• 摩尔折射率: 110.0826 cm^3
• 极化性: 43.236755 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: 2.59
• LOG S: -2.8
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4