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

• ChemBase编号: 608051
• 分子式: C23H28N2O6S2
• 平均质量: 492.60822
• 单一同位素质量: 492.13887863
• SMILES: c1(S(=O)(=O)Nc2cc(cc(c2)C)C)c(c2c(s1)CN(C(=O)C(=O)C(CC)C)CC2)C(=O)OC
• Canonical SMILES: CCC(C(=O)C(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)Nc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C23H28N2O6S2/c1-6-15(4)20(26)21(27)25-8-7-17-18(12-25)32-23(19(17)22(28)31-5)33(29,30)24-16-10-13(2)9-14(3)11-16/h9-11,15,24H,6-8,12H2,1-5H3
• InChIKey: UWJBJOHGPSQSHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-(3-methyl-2-oxopentanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-(3-methyl-2-oxopentanoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(3,5-dimethylphenyl)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: 5.694036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.571418
• LogD (pH = 7.4): 3.8733306
• Log P: 4.755598
• 摩尔折射率: 126.3196 cm^3
• 极化性: 49.06523 Å^3
• 极化表面积: 109.85 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: 6
• 质子供体: 1
• Log P: 4.27
• LOG S: -5.1
• 极化表面积: 109.85 Å^2
• 可自由旋转的化学键: 5