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

• ChemBase编号: 186651
• 分子式: C28H42N2O2
• 平均质量: 438.64528
• 单一同位素质量: 438.32462859
• SMILES: C1(c2ccc(cc2)OC)(CC(OCC1)(C)C)CCN(Cc1ccc(N(C)C)cc1)CCC
• Canonical SMILES: CCCN(Cc1ccc(cc1)N(C)C)CCC1(CCOC(C1)(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C28H42N2O2/c1-7-18-30(21-23-8-12-25(13-9-23)29(4)5)19-16-28(17-20-32-27(2,3)22-28)24-10-14-26(31-6)15-11-24/h8-15H,7,16-22H2,1-6H3
• InChIKey: XZMRTMSMRYDEJS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242561
• PubChem CID: 3263922

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.155081
• LogD (pH = 7.4): 2.8245325
• Log P: 5.66375
• 摩尔折射率: 136.3637 cm^3
• 极化性: 52.6554 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 10
• 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