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

• ChemBase编号: 422113
• 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(CC2)CC(CC)C)C(=O)OC
• Canonical SMILES: CCC(CN1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C20H25FN2O4S2/c1-4-13(2)11-23-10-9-16-17(12-23)28-20(18(16)19(24)27-3)29(25,26)22-15-7-5-14(21)6-8-15/h5-8,13,22H,4,9-12H2,1-3H3
• InChIKey: FTAOZKYGNIEXIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.4620914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0198402
• LogD (pH = 7.4): 3.3750374
• Log P: 3.1997495
• 摩尔折射率: 111.3792 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.91
• LOG S: -3.95
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5