5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole-3-carboxylic acid

• ChemBase编号: 122361
• 分子式: C13H11NO5
• 平均质量: 261.23014
• 单一同位素质量: 261.06372246
• SMILES: c1(noc(c1)c1cc2c(OCCCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1noc(c1)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C13H11NO5/c15-13(16)9-7-11(19-14-9)8-2-3-10-12(6-8)18-5-1-4-17-10/h2-3,6-7H,1,4-5H2,(H,15,16)
• InChIKey: UAEMVDTWINJULT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole-3-carboxylic acid
• IUPAC传统名: 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole-3-carboxylic acid
• 别名: 5-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)isoxazole-3-carboxylic acid

登记号

• PubChem SID: 162216714
• PubChem CID: 16394888

理论计算性质

• Acid pKa: 3.905884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07848159
• LogD (pH = 7.4): -1.6889985
• Log P: 1.5215431
• 摩尔折射率: 65.2207 cm^3
• 极化性: 25.799868 Å^3
• 极化表面积: 81.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true