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

• ChemBase编号: 121518
• 分子式: C21H17NO5
• 平均质量: 363.36338
• 单一同位素质量: 363.11067265
• SMILES: C12C(=O)N(CC31OC(C2C(=O)O)C=C3)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: OC(=O)C1C2C=CC3(C1C(=O)N(C3)c1ccc(cc1)Oc1ccccc1)O2
• InChI: InChI=1S/C21H17NO5/c23-19-18-17(20(24)25)16-10-11-21(18,27-16)12-22(19)13-6-8-15(9-7-13)26-14-4-2-1-3-5-14/h1-11,16-18H,12H2,(H,24,25)
• InChIKey: NWJPRZDCURYBDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-3-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• IUPAC传统名: 4-oxo-3-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• 别名: (6R,7S,7aR)-1-oxo-2-(4-phenoxyphenyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid

登记号

• PubChem SID: 162215871
• PubChem CID: 2772113

理论计算性质

• Acid pKa: 3.6571577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47358575
• LogD (pH = 7.4): -1.0084544
• Log P: 2.3137746
• 摩尔折射率: 95.9699 cm^3
• 极化性: 37.22528 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true