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

• ChemBase编号: 344854
• 分子式: C22H27ClN2O5S2
• 平均质量: 499.04318
• 单一同位素质量: 498.10499165
• SMILES: c1(c(c2c(s1)CN(C(=O)CC(C)(C)C)CC2)C(=O)OC)S(=O)(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1cccc(c1)Cl)C(=O)CC(C)(C)C
• InChI: InChI=1S/C22H27ClN2O5S2/c1-22(2,3)11-18(26)25-9-8-16-17(13-25)31-21(19(16)20(27)30-4)32(28,29)24-12-14-6-5-7-15(23)10-14/h5-7,10,24H,8-9,11-13H2,1-4H3
• InChIKey: NZVNURBXILQPMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.652767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.151479
• LogD (pH = 7.4): 3.9882212
• Log P: 4.1541753
• 摩尔折射率: 124.9802 cm^3
• 极化性: 49.182827 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: 6
• 质子供体: 1
• Log P: 4.02
• LOG S: -6.17
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6