methyl 2-[benzyl(methyl)sulfamoyl]-6-butanoyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 830325
• 分子式: C21H26N2O5S2
• 平均质量: 450.57154
• 单一同位素质量: 450.12831394
• SMILES: c1(S(=O)(=O)N(Cc2ccccc2)C)c(c2c(s1)CN(C(=O)CCC)CC2)C(=O)OC
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C21H26N2O5S2/c1-4-8-18(24)23-12-11-16-17(14-23)29-21(19(16)20(25)28-3)30(26,27)22(2)13-15-9-6-5-7-10-15/h5-7,9-10H,4,8,11-14H2,1-3H3
• InChIKey: JJCOOIFLQUOZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[benzyl(methyl)sulfamoyl]-6-butanoyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[benzyl(methyl)sulfamoyl]-6-butanoyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[benzyl(methyl)amino]sulfonyl}-6-butyryl-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): 3.1867402
• LogD (pH = 7.4): 3.1867402
• Log P: 3.1867402
• 摩尔折射率: 116.0484 cm^3
• 极化性: 45.435104 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.29
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4