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

• ChemBase编号: 187532
• 分子式: C26H36N2O2
• 平均质量: 408.57624
• 单一同位素质量: 408.2776784
• SMILES: c1(C(C2CC(OCC2)(C)C)CC/N=C/c2ccc(N(C)C)cc2)c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(C1CCOC(C1)(C)C)CC/N=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C26H36N2O2/c1-26(2)18-21(15-17-30-26)23(24-8-6-7-9-25(24)29-5)14-16-27-19-20-10-12-22(13-11-20)28(3)4/h6-13,19,21,23H,14-18H2,1-5H3/b27-19+
• InChIKey: SLTNOYPJAFPNDM-ZXVVBBHZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243442
• PubChem CID: 3666168

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.80872
• LogD (pH = 7.4): 1.8655802
• Log P: 5.2234035
• 摩尔折射率: 126.7607 cm^3
• 极化性: 48.149124 Å^3
• 极化表面积: 34.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: 2 Diastereomers
• 分类: Derivatives & analogs of Natural Compounds