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

• ChemBase编号: 758900
• 分子式: C22H26N2O5S2
• 平均质量: 462.58224
• 单一同位素质量: 462.12831394
• SMILES: c1(S(=O)(=O)NC2CC2)c(c2c(s1)CN(C(=O)CCCc1ccccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CC1)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C22H26N2O5S2/c1-29-21(26)20-17-12-13-24(19(25)9-5-8-15-6-3-2-4-7-15)14-18(17)30-22(20)31(27,28)23-16-10-11-16/h2-4,6-7,16,23H,5,8-14H2,1H3
• InChIKey: WTYGBGCRURGCJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(cyclopropylsulfamoyl)-6-(4-phenylbutanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclopropylsulfamoyl)-6-(4-phenylbutanoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(cyclopropylamino)sulfonyl]-6-(4-phenylbutanoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 摩尔折射率: 118.4463 cm^3
• 极化性: 46.553513 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
• Acid pKa: 7.6569266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2798576
• LogD (pH = 7.4): 3.1178129
• Log P: 3.2825282

Provided by Chembridge

• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.94