2-(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid

• ChemBase编号: 312232
• 分子式: C11H11NO4
• 平均质量: 221.20934
• 单一同位素质量: 221.06880784
• SMILES: N1(c2c(OCC1=O)ccc(c2)C)CC(=O)O
• Canonical SMILES: Cc1cc2N(CC(=O)O)C(=O)COc2cc1
• InChI: InChI=1S/C11H11NO4/c1-7-2-3-9-8(4-7)12(5-11(14)15)10(13)6-16-9/h2-4H,5-6H2,1H3,(H,14,15)
• InChIKey: BVVMGUNQSDWSQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid
• IUPAC传统名: (6-methyl-3-oxo-2H-1,4-benzoxazin-4-yl)acetic acid
• 别名: (6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid

登记号

• CAS号: 134997-69-6
• MDL号: MFCD03407449

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2292693
• LogD (pH = 7.4): -2.711816
• Log P: 0.6100847
• 摩尔折射率: 55.0668 cm^3
• 极化性: 21.194784 Å^3
• 极化表面积: 66.84 Å^2