8a-hydroxy-4,7-dimethyl-3,4,6,8a-tetrahydro-2H-1,4-benzoxazin-6-one

• ChemBase编号: 185707
• 分子式: C10H13NO3
• 平均质量: 195.21512
• 单一同位素质量: 195.08954328
• SMILES: C12(C(=CC(=O)C(=C1)C)N(CCO2)C)O
• Canonical SMILES: CN1CCOC2(C1=CC(=O)C(=C2)C)O
• InChI: InChI=1S/C10H13NO3/c1-7-6-10(13)9(5-8(7)12)11(2)3-4-14-10/h5-6,13H,3-4H2,1-2H3
• InChIKey: AMPLTVKIWKZEGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8a-hydroxy-4,7-dimethyl-3,4,6,8a-tetrahydro-2H-1,4-benzoxazin-6-one
• IUPAC传统名: 8a-hydroxy-4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-6-one

登记号

• PubChem SID: 164241617
• PubChem CID: 518681

理论计算性质

• Acid pKa: 10.776809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55099154
• LogD (pH = 7.4): 0.59324956
• Log P: 0.5940062
• 摩尔折射率: 54.0212 cm^3
• 极化性: 19.763008 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds