2-[(1E)-{[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]imino}methyl]phenol

• ChemBase编号: 186893
• 分子式: C24H31NO3
• 平均质量: 381.50784
• 单一同位素质量: 381.23039386
• SMILES: C1(C(c2ccc(cc2)OC)CC/N=C/c2c(O)cccc2)CC(OCC1)(C)C
• Canonical SMILES: COc1ccc(cc1)C(C1CCOC(C1)(C)C)CC/N=C/c1ccccc1O
• InChI: InChI=1S/C24H31NO3/c1-24(2)16-19(13-15-28-24)22(18-8-10-21(27-3)11-9-18)12-14-25-17-20-6-4-5-7-23(20)26/h4-11,17,19,22,26H,12-16H2,1-3H3/b25-17+
• InChIKey: MFJRMYNIXYXNOJ-KOEQRZSOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1E)-{[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]imino}methyl]phenol
• IUPAC传统名: 2-[(1E)-{[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]imino}methyl]phenol

登记号

• PubChem SID: 164242803
• PubChem CID: 6530866

理论计算性质

• Acid pKa: 8.895533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.562754
• LogD (pH = 7.4): 4.7097096
• Log P: 4.8117943
• 摩尔折射率: 114.313 cm^3
• 极化性: 43.91453 Å^3
• 极化表面积: 51.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds