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

• ChemBase编号: 764517
• 分子式: C23H22F2N2O4S2
• 平均质量: 492.5585864
• 单一同位素质量: 492.09890563
• SMILES: c1(S(=O)(=O)Nc2c(C)cccc2)c(c2c(s1)CN(Cc1c(cc(cc1)F)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H22F2N2O4S2/c1-14-5-3-4-6-19(14)26-33(29,30)23-21(22(28)31-2)17-9-10-27(13-20(17)32-23)12-15-7-8-16(24)11-18(15)25/h3-8,11,26H,9-10,12-13H2,1-2H3
• InChIKey: JSUOLHWZEDZGJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.8146114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7533803
• LogD (pH = 7.4): 4.1666408
• Log P: 4.706015
• 摩尔折射率: 122.9042 cm^3
• 极化性: 47.202133 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.57
• LOG S: -4.49
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5