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

• ChemBase编号: 790419
• 分子式: C22H18F2N2O5S2
• 平均质量: 492.5155264
• 单一同位素质量: 492.06252013
• SMILES: c1(S(=O)(=O)Nc2ccc(F)cc2)c(c2c(s1)CN(C(=O)c1cc(F)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(cc1)F)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C22H18F2N2O5S2/c1-31-21(28)19-17-9-10-26(20(27)13-3-2-4-15(24)11-13)12-18(17)32-22(19)33(29,30)25-16-7-5-14(23)6-8-16/h2-8,11,25H,9-10,12H2,1H3
• InChIKey: ZSNHFUSOIDLBJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.72336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7161164
• LogD (pH = 7.4): 3.0126128
• Log P: 3.8910234
• 摩尔折射率: 118.1921 cm^3
• 极化性: 45.104393 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.46
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4