4-[(1E)-{[2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl]imino}methyl]-N,N-dimethylaniline

• ChemBase编号: 185364
• 分子式: C25H34N2O
• 平均质量: 378.55026
• 单一同位素质量: 378.26711372
• SMILES: C1(CC(OCC1)(C)C)(Cc1ccccc1)CC/N=C/c1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)/C=N/CCC1(CCOC(C1)(C)C)Cc1ccccc1)C
• InChI: InChI=1S/C25H34N2O/c1-24(2)20-25(15-17-28-24,18-21-8-6-5-7-9-21)14-16-26-19-22-10-12-23(13-11-22)27(3)4/h5-13,19H,14-18,20H2,1-4H3/b26-19+
• InChIKey: FMZIMLQQWZOBBT-LGUFXXKBSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1E)-{[2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl]imino}methyl]-N,N-dimethylaniline
• IUPAC传统名: 4-[(1E)-{[2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl]imino}methyl]-N,N-dimethylaniline

登记号

• PubChem SID: 164241274
• PubChem CID: 4295893

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9791415
• LogD (pH = 7.4): 2.0164843
• Log P: 5.394103
• 摩尔折射率: 120.224 cm^3
• 极化性: 45.658413 Å^3
• 极化表面积: 24.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds