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

• ChemBase编号: 602545
• 分子式: C25H26N2O4S2
• 平均质量: 482.61494
• 单一同位素质量: 482.13339932
• SMILES: c1(S(=O)(=O)NC2CC2)c(c2c(s1)CN(CC2)Cc1ccc(c2ccccc2)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CC1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H26N2O4S2/c1-31-24(28)23-21-13-14-27(16-22(21)32-25(23)33(29,30)26-20-11-12-20)15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,20,26H,11-16H2,1H3
• InChIKey: LICMLQGDTYVRNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7129316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0430555
• LogD (pH = 7.4): 4.5322976
• Log P: 4.587677
• 摩尔折射率: 130.0 cm^3
• 极化性: 52.12529 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 4.92
• LOG S: -5.16
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6