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

• ChemBase编号: 828736
• 分子式: C20H26N2O4S2
• 平均质量: 422.56144
• 单一同位素质量: 422.13339932
• SMILES: c1(c(c2c(s1)CN(CC2)CCCc1ccccc1)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)CCCc1ccccc1
• InChI: InChI=1S/C20H26N2O4S2/c1-3-21-28(24,25)20-18(19(23)26-2)16-11-13-22(14-17(16)27-20)12-7-10-15-8-5-4-6-9-15/h4-6,8-9,21H,3,7,10-14H2,1-2H3
• InChIKey: FSVHGJLRDUZARF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8018627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.328752
• LogD (pH = 7.4): 3.4103947
• Log P: 3.3712628
• 摩尔折射率: 111.7572 cm^3
• 极化性: 43.717937 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.11
• LOG S: -4.05
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6