1-[5-acetyl-6-(furan-2-yl)-4-hydroxy-4-methyl-2-(phenylamino)cyclohex-1-en-1-yl]ethan-1-one

• ChemBase编号: 182300
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: C1(=C(CC(C(C1c1occc1)C(=O)C)(O)C)Nc1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)C1C(c2ccco2)C(=C(CC1(C)O)Nc1ccccc1)C(=O)C
• InChI: InChI=1S/C21H23NO4/c1-13(23)18-16(22-15-8-5-4-6-9-15)12-21(3,25)20(14(2)24)19(18)17-10-7-11-26-17/h4-11,19-20,22,25H,12H2,1-3H3
• InChIKey: OUCQPFCLFGZBQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-acetyl-6-(furan-2-yl)-4-hydroxy-4-methyl-2-(phenylamino)cyclohex-1-en-1-yl]ethan-1-one
• IUPAC传统名: 1-[5-acetyl-6-(furan-2-yl)-4-hydroxy-4-methyl-2-(phenylamino)cyclohex-1-en-1-yl]ethanone

登记号

• PubChem SID: 164238210
• PubChem CID: 3764836

理论计算性质

• Acid pKa: 14.408112
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6101713
• LogD (pH = 7.4): 1.6101748
• Log P: 1.6101749
• 摩尔折射率: 101.3223 cm^3
• 极化性: 37.97786 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5
• 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