methyl 2-(ethylsulfamoyl)-6-[2-(4-phenylphenyl)acetyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 507532
• 分子式: C25H26N2O5S2
• 平均质量: 498.61434
• 单一同位素质量: 498.12831394
• SMILES: c1(c(c2c(s1)CN(C(=O)Cc1ccc(c3ccccc3)cc1)CC2)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H26N2O5S2/c1-3-26-34(30,31)25-23(24(29)32-2)20-13-14-27(16-21(20)33-25)22(28)15-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,26H,3,13-16H2,1-2H3
• InChIKey: YDASZTBFYIZFAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(ethylsulfamoyl)-6-[2-(4-phenylphenyl)acetyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(ethylsulfamoyl)-6-[2-(4-phenylphenyl)acetyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(4-biphenylylacetyl)-2-[(ethylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• LogD (pH = 5.5): 3.9292557
• LogD (pH = 7.4): 3.7703798
• Log P: 3.9318597
• 摩尔折射率: 131.9179 cm^3
• 极化性: 52.629517 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
• Acid pKa: 7.6679053
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 3.87
• LOG S: -5.95
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1