methyl 2-(benzylsulfamoyl)-6-[2-(cyclohex-1-en-1-yl)acetyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 849536
• 分子式: C24H28N2O5S2
• 平均质量: 488.61952
• 单一同位素质量: 488.14396401
• SMILES: c1(c(c2c(s1)CN(C(=O)CC1=CCCCC1)CC2)C(=O)OC)S(=O)(=O)NCc1ccccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccccc1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C24H28N2O5S2/c1-31-23(28)22-19-12-13-26(21(27)14-17-8-4-2-5-9-17)16-20(19)32-24(22)33(29,30)25-15-18-10-6-3-7-11-18/h3,6-8,10-11,25H,2,4-5,9,12-16H2,1H3
• InChIKey: QRCYSNLWBOEKHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(benzylsulfamoyl)-6-[2-(cyclohex-1-en-1-yl)acetyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(benzylsulfamoyl)-6-[2-(cyclohex-1-en-1-yl)acetyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(benzylamino)sulfonyl]-6-(1-cyclohexen-1-ylacetyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6527696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7117877
• LogD (pH = 7.4): 3.5485308
• Log P: 3.714484
• 摩尔折射率: 128.5511 cm^3
• 极化性: 49.970192 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: 3.82
• LOG S: -5.83
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6