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

• ChemBase编号: 186732
• 分子式: C26H38N2O2
• 平均质量: 410.59212
• 单一同位素质量: 410.29332847
• SMILES: [C@@]1(c2c(OC)cccc2)(CC(OCC1)(CC)C)CCNCc1ccc(N(C)C)cc1
• Canonical SMILES: CCC1(C)OCC[C@@](C1)(CCNCc1ccc(cc1)N(C)C)c1ccccc1OC
• InChI: InChI=1S/C26H38N2O2/c1-6-25(2)20-26(16-18-30-25,23-9-7-8-10-24(23)29-5)15-17-27-19-21-11-13-22(14-12-21)28(3)4/h7-14,27H,6,15-20H2,1-5H3/t25?,26-/m1/s1
• InChIKey: MYSHNZYNVKLJHA-FXDYGKIASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242642
• PubChem CID: 16396651

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6610667
• LogD (pH = 7.4): 2.3653817
• Log P: 4.9238944
• 摩尔折射率: 126.3204 cm^3
• 极化性: 48.965454 Å^3
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 9
• 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