4-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 651667
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: N1(C(=O)COc2c1cccc2)CCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: O=C1COc2c(N1CCc1[nH]nc(n1)c1cccnc1)cccc2
• InChI: InChI=1S/C17H15N5O2/c23-16-11-24-14-6-2-1-5-13(14)22(16)9-7-15-19-17(21-20-15)12-4-3-8-18-10-12/h1-6,8,10H,7,9,11H2,(H,19,20,21)
• InChIKey: WBLYEWSLAAEAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 4-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}-2H-1,4-benzoxazin-3-one
• 别名: 4-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 7.9841714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5246346
• LogD (pH = 7.4): 1.435359
• Log P: 1.532828
• 摩尔折射率: 98.6957 cm^3
• 极化性: 33.743904 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.65
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4