4-[({2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}amino)methyl]-N,N-dimethylaniline

• ChemBase编号: 185287
• 分子式: C25H36N2O2
• 平均质量: 396.56554
• 单一同位素质量: 396.2776784
• SMILES: C1(c2c(OC)cccc2)(CC(OCC1)(C)C)CCNCc1ccc(N(C)C)cc1
• Canonical SMILES: COc1ccccc1C1(CCNCc2ccc(cc2)N(C)C)CCOC(C1)(C)C
• InChI: InChI=1S/C25H36N2O2/c1-24(2)19-25(15-17-29-24,22-8-6-7-9-23(22)28-5)14-16-26-18-20-10-12-21(13-11-20)27(3)4/h6-13,26H,14-19H2,1-5H3
• InChIKey: OAVTYOIOESAJKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}amino)methyl]-N,N-dimethylaniline
• IUPAC传统名: 4-[({2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}amino)methyl]-N,N-dimethylaniline

登记号

• PubChem SID: 164241197
• PubChem CID: 3129829

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1385442
• LogD (pH = 7.4): 1.8428588
• Log P: 4.401372
• 摩尔折射率: 121.7964 cm^3
• 极化性: 47.119804 Å^3
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds