4-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 727723
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1c([nH]nc1C1CCOCC1)C1c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2C(C1)c1[nH]nc(n1)C1CCOCC1
• InChI: InChI=1S/C16H18N4O2/c21-14-9-12(11-3-1-2-4-13(11)17-14)16-18-15(19-20-16)10-5-7-22-8-6-10/h1-4,10,12H,5-9H2,(H,17,21)(H,18,19,20)
• InChIKey: UXBSBYKDVCOQFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.179399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6718342
• LogD (pH = 7.4): 1.6080284
• Log P: 1.6727731
• 摩尔折射率: 84.5174 cm^3
• 极化性: 30.948673 Å^3
• 极化表面积: 79.9 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: 0.39
• LOG S: -1.71
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 2