methyl 2-[(butan-2-yl)sulfamoyl]-6-(3-phenylpropanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 369007
• 分子式: C22H28N2O5S2
• 平均质量: 464.59812
• 单一同位素质量: 464.14396401
• SMILES: c1(S(=O)(=O)NC(CC)C)c(c2c(s1)CN(C(=O)CCc1ccccc1)CC2)C(=O)OC
• Canonical SMILES: CCC(NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)CCc1ccccc1)C
• InChI: InChI=1S/C22H28N2O5S2/c1-4-15(2)23-31(27,28)22-20(21(26)29-3)17-12-13-24(14-18(17)30-22)19(25)11-10-16-8-6-5-7-9-16/h5-9,15,23H,4,10-14H2,1-3H3
• InChIKey: WDOZIHMZPYNAQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(butan-2-yl)sulfamoyl]-6-(3-phenylpropanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(3-phenylpropanoyl)-2-[(sec-butyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(sec-butylamino)sulfonyl]-6-(3-phenylpropanoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.657825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6656353
• LogD (pH = 7.4): 3.5038514
• Log P: 3.6683004
• 摩尔折射率: 120.3255 cm^3
• 极化性: 47.269695 Å^3
• 极化表面积: 92.78 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: 1
• Log P: 3.15
• LOG S: -4.81
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6