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

• ChemBase编号: 186936
• 分子式: C26H38N2O
• 平均质量: 394.59272
• 单一同位素质量: 394.29841385
• SMILES: [C@@]1(c2ccc(cc2)C)(CC(OCC1)(CC)C)CCNCc1ccc(N(C)C)cc1
• Canonical SMILES: CCC1(C)OCC[C@@](C1)(CCNCc1ccc(cc1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C26H38N2O/c1-6-25(3)20-26(16-18-29-25,23-11-7-21(2)8-12-23)15-17-27-19-22-9-13-24(14-10-22)28(4)5/h7-14,27H,6,15-20H2,1-5H3/t25?,26-/m1/s1
• InChIKey: HJQBQTWMUGNATN-FXDYGKIASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242846
• PubChem CID: 16396696

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.330139
• LogD (pH = 7.4): 2.996847
• Log P: 5.594987
• 摩尔折射率: 124.8984 cm^3
• 极化性: 48.243618 Å^3
• 极化表面积: 24.5 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 Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds