ethyl 4-[(E)-2-(furan-2-yl)ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate

• ChemBase编号: 184768
• 分子式: C21H20O4
• 平均质量: 336.3811
• 单一同位素质量: 336.13615912
• SMILES: C1(C(=O)C=C(CC1c1ccccc1)/C=C/c1occc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C(=O)C=C(CC1c1ccccc1)/C=C/c1ccco1
• InChI: InChI=1S/C21H20O4/c1-2-24-21(23)20-18(16-7-4-3-5-8-16)13-15(14-19(20)22)10-11-17-9-6-12-25-17/h3-12,14,18,20H,2,13H2,1H3/b11-10+
• InChIKey: NNXQOKQHXMPRDJ-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(E)-2-(furan-2-yl)ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
• IUPAC传统名: ethyl 4-[(E)-2-(furan-2-yl)ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate

登记号

• PubChem SID: 164240678
• PubChem CID: 5345873

理论计算性质

• Acid pKa: 12.637249
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4248824
• LogD (pH = 7.4): 4.42488
• Log P: 4.1915493
• 摩尔折射率: 96.8802 cm^3
• 极化性: 36.743423 Å^3
• 极化表面积: 56.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds