ethyl 4-oxo-5-phenoxy-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 629959
• 分子式: C18H18N4O4S
• 平均质量: 386.42492
• 单一同位素质量: 386.10487608
• SMILES: c1(c(=O)c(cn(c1)CCSc1ncn[nH]1)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(CCSc2ncn[nH]2)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C18H18N4O4S/c1-2-25-17(24)14-10-22(8-9-27-18-19-12-20-21-18)11-15(16(14)23)26-13-6-4-3-5-7-13/h3-7,10-12H,2,8-9H2,1H3,(H,19,20,21)
• InChIKey: DLXOYVOKQQWABV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-oxo-5-phenoxy-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 4-oxo-5-phenoxy-1-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]pyridine-3-carboxylate
• 别名: ethyl 4-oxo-5-phenoxy-1-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-1,4-dihydropyridine-3-carboxylate

理论计算性质

Provided by Chembridge

• LOG S: -3.69
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 1
• Log P: 1.96

JChem

• 摩尔折射率: 104.1163 cm^3
• 极化性: 38.821796 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 7.4073925
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.004049
• LogD (pH = 7.4): 2.7222388
• Log P: 3.009273