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

• ChemBase编号: 531064
• 分子式: C23H28N2O6S2
• 平均质量: 492.60822
• 单一同位素质量: 492.13887863
• SMILES: c1(c(c2c(s1)CN(C(=O)C(=O)C(CC)C)CC2)C(=O)OC)S(=O)(=O)NCc1ccc(cc1)C
• Canonical SMILES: CCC(C(=O)C(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCc1ccc(cc1)C)C
• InChI: InChI=1S/C23H28N2O6S2/c1-5-15(3)20(26)21(27)25-11-10-17-18(13-25)32-23(19(17)22(28)31-4)33(29,30)24-12-16-8-6-14(2)7-9-16/h6-9,15,24H,5,10-13H2,1-4H3
• InChIKey: QUACEIXYBGSTEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.652757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3059955
• LogD (pH = 7.4): 4.1427345
• Log P: 4.3086915
• 摩尔折射率: 126.1134 cm^3
• 极化性: 49.14209 Å^3
• 极化表面积: 109.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.46
• 极化表面积: 109.85 Å^2
• 可自由旋转的化学键: 6