[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl][(1S)-1-phenylethyl]amine

• ChemBase编号: 187510
• 分子式: C23H31NO
• 平均质量: 337.49834
• 单一同位素质量: 337.24056462
• SMILES: C1(CC(OCC1)(C)C)(c1ccccc1)CCN[C@H](c1ccccc1)C
• Canonical SMILES: C[C@@H](c1ccccc1)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C23H31NO/c1-19(20-10-6-4-7-11-20)24-16-14-23(21-12-8-5-9-13-21)15-17-25-22(2,3)18-23/h4-13,19,24H,14-18H2,1-3H3/t19-,23?/m0/s1
• InChIKey: PLOSVZGCTGIPMD-HSTJUUNISA-N

名称和登记号

名称

• IUPAC标准名: [2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl][(1S)-1-phenylethyl]amine
• IUPAC传统名: [2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl][(1S)-1-phenylethyl]amine

登记号

• PubChem SID: 164243420
• PubChem CID: 16396837

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6451504
• LogD (pH = 7.4): 2.29384
• Log P: 4.867574
• 摩尔折射率: 105.3234 cm^3
• 极化性: 41.670193 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: 2 Isomers
• 分类: Derivatives & analogs of Natural Compounds