2-(2H3)methyl-4H-3,1-benzoxazin-4-one

• ChemBase编号: 158956
• 分子式: C9H7NO2
• 平均质量: 161.15738
• 单一同位素质量: 161.04767847
• SMILES: c1ccc2c(c1)nc(oc2=O)C
• Canonical SMILES: Cc1nc2ccccc2c(=O)o1
• InChI: InChI=1S/C9H7NO2/c1-6-10-8-5-3-2-4-7(8)9(11)12-6/h2-5H,1H3
• InChIKey: WMQSKECCMQRJRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(^2H₃)methyl-4H-3,1-benzoxazin-4-one
• IUPAC传统名: 2-(^2H₃)methyl-3,1-benzoxazin-4-one
• 别名: 2-Methyl-3,1-benzoxazin-4-one-d3; 2-Methyl-3,1-benzoxazine-4-one-d3; 2-Methyl-4-oxo-3,1-benzoxazine-d3; 2-Methyl-4-oxo-4H-3,1-benzoxazine-d3; 2-Methyl-4H-3,1-benzoxazin-4-one-d3; 2-Methyl-4H-benzo[d][1,3]oxazin-4-one-d3; 2-Methylbenzo[1,3]oxazin-4-one-d3; Acetylanthranil-d3; Acetylanthranyl-d3; NSC 10119-d3; NSC 521353-d3; Acetanthranil-d3

登记号

• PubChem SID: 162253091
• PubChem CID: 71312753

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.502601
• LogD (pH = 7.4): 1.5026011
• Log P: 1.5026011
• 摩尔折射率: 45.4401 cm^3
• 极化性: 16.572449 Å^3
• 极化表面积: 38.66 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Brown Solid

详细说明

Toronto Research Chemicals - A161362

Displays antitremor, antirigidity, antihypokinetic activities, acute toxicity and antiparkinsonian activity.

参考文献

• Kumar, S. et al.; World J. Chem. 4, 195 (2009)