3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

• ChemBase编号: 13608
• 分子式: C14H13NO5
• 平均质量: 275.25672
• 单一同位素质量: 275.07937252
• SMILES: C12C=CC3(C(C1C(=O)O)C(=O)N(C3)Cc1ccco1)O2
• Canonical SMILES: OC(=O)C1C2C=CC3(C1C(=O)N(C3)Cc1ccco1)O2
• InChI: InChI=1S/C14H13NO5/c16-12-11-10(13(17)18)9-3-4-14(11,20-9)7-15(12)6-8-2-1-5-19-8/h1-5,9-11H,6-7H2,(H,17,18)
• InChIKey: YOOFQLMTHFOERW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid; 3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid
• IUPAC传统名: 3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid; 3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid
• 别名: 2-(furan-2-ylmethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid; 3-Furan-2-ylmethyl-4-oxo-10-oxa-3-aza-tricyclo-[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid

登记号

• MDL号: MFCD04116082
• PubChem SID: 160976915
• PubChem CID: 2772034

理论计算性质

• Acid pKa: 4.1866894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3910422
• LogD (pH = 7.4): -3.1022205
• Log P: -0.05975123
• 摩尔折射率: 66.955 cm^3
• 极化性: 25.73293 Å^3
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false