4-(1-ethyl-1H-1,2,4-triazol-5-yl)-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 561453
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: c1(C2c3c(NC(=O)C2)cc(c(c3)C)O)ncnn1CC
• Canonical SMILES: CCn1ncnc1C1CC(=O)Nc2c1cc(C)c(c2)O
• InChI: InChI=1S/C14H16N4O2/c1-3-18-14(15-7-16-18)10-5-13(20)17-11-6-12(19)8(2)4-9(10)11/h4,6-7,10,19H,3,5H2,1-2H3,(H,17,20)
• InChIKey: YOZNWRGSUGAJOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-1,2,4-triazol-5-yl)-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(2-ethyl-1,2,4-triazol-3-yl)-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(1-ethyl-1H-1,2,4-triazol-5-yl)-7-hydroxy-6-methyl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.533163
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3669181
• LogD (pH = 7.4): 1.3638573
• Log P: 1.3670241
• 摩尔折射率: 88.129 cm^3
• 极化性: 27.837389 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.64
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 2