4-[({2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl}amino)methyl]-N,N-dimethylaniline

• ChemBase编号: 186482
• 分子式: C25H36N2O
• 平均质量: 380.56614
• 单一同位素质量: 380.28276378
• SMILES: C1(c2ccc(cc2)C)(CC(OCC1)(C)C)CCNCc1ccc(N(C)C)cc1
• Canonical SMILES: Cc1ccc(cc1)C1(CCNCc2ccc(cc2)N(C)C)CCOC(C1)(C)C
• InChI: InChI=1S/C25H36N2O/c1-20-6-10-22(11-7-20)25(15-17-28-24(2,3)19-25)14-16-26-18-21-8-12-23(13-9-21)27(4)5/h6-13,26H,14-19H2,1-5H3
• InChIKey: DAJOHPXLUUKMGP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242392
• PubChem CID: 3813340

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8076165
• LogD (pH = 7.4): 2.474324
• Log P: 5.0724645
• 摩尔折射率: 120.3744 cm^3
• 极化性: 46.397095 Å^3
• 极化表面积: 24.5 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