3-[(oxolan-2-ylmethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase编号: 13585
• 分子式: C14H19NO4
• 平均质量: 265.30496
• 单一同位素质量: 265.13140809
• SMILES: C1CC(OC1)CNC(=O)C1C2C=CC(C1C(=O)O)C2
• Canonical SMILES: O=C(C1C2C=CC(C1C(=O)O)C2)NCC1CCCO1
• InChI: InChI=1S/C14H19NO4/c16-13(15-7-10-2-1-5-19-10)11-8-3-4-9(6-8)12(11)14(17)18/h3-4,8-12H,1-2,5-7H2,(H,15,16)(H,17,18)
• InChIKey: QHISLNKQAONDBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(oxolan-2-ylmethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC传统名: 3-[(oxolan-2-ylmethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• 别名: 3-[(Tetrahydro-furan-2-ylmethyl)-carbamoyl]-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

登记号

• MDL号: MFCD04116078
• PubChem SID: 160976892
• PubChem CID: 3154342

理论计算性质

• Acid pKa: 4.3398337
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9353216
• LogD (pH = 7.4): -2.6816
• Log P: 0.25204545
• 摩尔折射率: 68.87 cm^3
• 极化性: 26.566313 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 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