3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

• ChemBase编号: 311375
• 分子式: C16H15NO4
• 平均质量: 285.2946
• 单一同位素质量: 285.10010797
• SMILES: C12C3(OC(C2C(=O)O)C=C3)CN(C1=O)Cc1ccccc1
• Canonical SMILES: OC(=O)C1C2C=CC3(C1C(=O)N(C3)Cc1ccccc1)O2
• InChI: InChI=1S/C16H15NO4/c18-14-13-12(15(19)20)11-6-7-16(13,21-11)9-17(14)8-10-4-2-1-3-5-10/h1-7,11-13H,8-9H2,(H,19,20)
• InChIKey: JNHBKFAZBKSPLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• IUPAC传统名: 3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• 别名: 3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acid

登记号

• CAS号: 1212092-04-0
• MDL号: MFCD07369078

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.538418
• LogD (pH = 7.4): -2.2220109
• Log P: 0.88000214
• 摩尔折射率: 74.5641 cm^3
• 极化性: 28.764778 Å^3
• 极化表面积: 66.84 Å^2