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

• ChemBase编号: 346999
• 分子式: C20H25FN2O4S2
• 平均质量: 440.5519032
• 单一同位素质量: 440.12397751
• SMILES: c1(S(=O)(=O)Nc2ccc(F)cc2)c(c2c(s1)CN(CC(C)(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(cc1)F)CC(C)(C)C
• InChI: InChI=1S/C20H25FN2O4S2/c1-20(2,3)12-23-10-9-15-16(11-23)28-19(17(15)18(24)27-4)29(25,26)22-14-7-5-13(21)6-8-14/h5-8,22H,9-12H2,1-4H3
• InChIKey: NKFGWJKTZFSLEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2,2-dimethylpropyl)-2-[(4-fluorophenyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2,2-dimethylpropyl)-2-[(4-fluorophenyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2,2-dimethylpropyl)-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: 5.6950936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5984623
• LogD (pH = 7.4): 3.1024868
• Log P: 3.0355337
• 摩尔折射率: 111.1763 cm^3
• 极化性: 43.50814 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: 4.98
• LOG S: -3.79
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5