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

• ChemBase编号: 628488
• 分子式: C20H24N2O5S2
• 平均质量: 436.54496
• 单一同位素质量: 436.11266388
• SMILES: c1(S(=O)(=O)Nc2cc(cc(c2)C)C)c(c2c(s1)CN(C(=O)CC)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cc(C)cc(c1)C)C(=O)CC
• InChI: InChI=1S/C20H24N2O5S2/c1-5-17(23)22-7-6-15-16(11-22)28-20(18(15)19(24)27-4)29(25,26)21-14-9-12(2)8-13(3)10-14/h8-10,21H,5-7,11H2,1-4H3
• InChIKey: YHBNASJZWNRHTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-propanoyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-propanoyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(3,5-dimethylphenyl)amino]sulfonyl}-6-propionyl-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): 3.2946436
• LogD (pH = 7.4): 2.5965564
• Log P: 3.4788237
• 摩尔折射率: 111.7981 cm^3
• 极化性: 43.452797 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: 2.87
• LOG S: -4.13
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 3