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

• ChemBase编号: 469328
• 分子式: C22H26N2O5S2
• 平均质量: 462.58224
• 单一同位素质量: 462.12831394
• SMILES: c1(S(=O)(=O)Nc2cc(cc(c2)C)C)c(c2c(s1)CN(C(=O)C1CCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cc(C)cc(c1)C)C(=O)C1CCC1
• InChI: InChI=1S/C22H26N2O5S2/c1-13-9-14(2)11-16(10-13)23-31(27,28)22-19(21(26)29-3)17-7-8-24(12-18(17)30-22)20(25)15-5-4-6-15/h9-11,15,23H,4-8,12H2,1-3H3
• InChIKey: HXWQZCHNCHILEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.694038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8184726
• LogD (pH = 7.4): 3.1203854
• Log P: 4.0026526
• 摩尔折射率: 119.1714 cm^3
• 极化性: 46.399742 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.65
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4