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

• ChemBase编号: 598746
• 分子式: C19H32N2O4S2
• 平均质量: 416.59838
• 单一同位素质量: 416.18034951
• SMILES: c1(S(=O)(=O)N(CC)CC)c(c2c(s1)CN(CC2)CC(CC)CC)C(=O)OC
• Canonical SMILES: CCC(CN1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)N(CC)CC)CC
• InChI: InChI=1S/C19H32N2O4S2/c1-6-14(7-2)12-20-11-10-15-16(13-20)26-19(17(15)18(22)25-5)27(23,24)21(8-3)9-4/h14H,6-13H2,1-5H3
• InChIKey: FCHGGGYNFYGINQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(diethylsulfamoyl)-6-(2-ethylbutyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(diethylsulfamoyl)-6-(2-ethylbutyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(diethylamino)sulfonyl]-6-(2-ethylbutyl)-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): 2.3635674
• LogD (pH = 7.4): 3.7716398
• Log P: 3.9373248
• 摩尔折射率: 110.3801 cm^3
• 极化性: 43.41658 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.54
• LOG S: -2.72
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4