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

• ChemBase编号: 121480
• 分子式: C17H16N2O5
• 平均质量: 328.31934
• 单一同位素质量: 328.10592162
• SMILES: C12C(=O)N(CC31OC(C2C(=O)O)C=C3)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)N1CC23C(C1=O)C(C(O3)C=C2)C(=O)O
• InChI: InChI=1S/C17H16N2O5/c1-9(20)18-10-2-4-11(5-3-10)19-8-17-7-6-12(24-17)13(16(22)23)14(17)15(19)21/h2-7,12-14H,8H2,1H3,(H,18,20)(H,22,23)
• InChIKey: VWVXWMBAXJBMSV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215833
• PubChem CID: 2772092

理论计算性质

• Acid pKa: 3.784309
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6661543
• LogD (pH = 7.4): -3.2183206
• Log P: 0.051197823
• 摩尔折射率: 84.5921 cm^3
• 极化性: 31.851385 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 3
• 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