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

• ChemBase编号: 781634
• 分子式: C22H27FN2O5S2
• 平均质量: 482.5885832
• 单一同位素质量: 482.13454219
• SMILES: c1(S(=O)(=O)Nc2cc(c(cc2)C)F)c(c2c(s1)CN(C(=O)CCC(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(c(c1)F)C)C(=O)CCC(C)C
• InChI: InChI=1S/C22H27FN2O5S2/c1-13(2)5-8-19(26)25-10-9-16-18(12-25)31-22(20(16)21(27)30-4)32(28,29)24-15-7-6-14(3)17(23)11-15/h6-7,11,13,24H,5,8-10,12H2,1-4H3
• InChIKey: VLHPTBRHCGVQKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.6648993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0905232
• LogD (pH = 7.4): 3.3983698
• Log P: 4.2842607
• 摩尔折射率: 120.7239 cm^3
• 极化性: 46.92808 Å^3
• 极化表面积: 92.78 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: 3.99
• LOG S: -5.21
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5