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

• ChemBase编号: 714783
• 分子式: C24H32N2O5S2
• 平均质量: 492.65128
• 单一同位素质量: 492.17526413
• SMILES: c1(c(c2c(s1)CN(C(=O)CCC(C)C)CC2)C(=O)OC)S(=O)(=O)NCCCc1ccccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCCc1ccccc1)C(=O)CCC(C)C
• InChI: InChI=1S/C24H32N2O5S2/c1-17(2)11-12-21(27)26-15-13-19-20(16-26)32-24(22(19)23(28)31-3)33(29,30)25-14-7-10-18-8-5-4-6-9-18/h4-6,8-9,17,25H,7,10-16H2,1-3H3
• InChIKey: YPHDOFCEOHQDHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(4-methylpentanoyl)-2-[(3-phenylpropyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(4-methylpentanoyl)-2-[(3-phenylpropyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(4-methylpentanoyl)-2-{[(3-phenylpropyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.667015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.425272
• LogD (pH = 7.4): 4.2661414
• Log P: 4.4278817
• 摩尔折射率: 129.6573 cm^3
• 极化性: 50.937157 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.15
• LOG S: -6.01
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 8