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

• ChemBase编号: 860270
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(c(=O)c(cn(c1)Cc1n(cnn1)CCC)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCCn1cnnc1Cn1cc(Oc2ccccc2)c(=O)c(c1)C(=O)OCC
• InChI: InChI=1S/C20H22N4O4/c1-3-10-24-14-21-22-18(24)13-23-11-16(20(26)27-4-2)19(25)17(12-23)28-15-8-6-5-7-9-15/h5-9,11-12,14H,3-4,10,13H2,1-2H3
• InChIKey: DEYVEXUJTBSWNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.58
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 0
• Log P: 1.87

JChem

• 摩尔折射率: 106.0103 cm^3
• 极化性: 39.34397 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3587132
• LogD (pH = 7.4): 2.358829
• Log P: 2.3588305