{2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl}[(1S)-1-phenylethyl]amine

• ChemBase编号: 187396
• 分子式: C24H33NO
• 平均质量: 351.52492
• 单一同位素质量: 351.25621468
• SMILES: C1(c2ccc(cc2)C)(CC(OCC1)(C)C)CCN[C@H](c1ccccc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CCN[C@H](c2ccccc2)C)CCOC(C1)(C)C
• InChI: InChI=1S/C24H33NO/c1-19-10-12-22(13-11-19)24(15-17-26-23(3,4)18-24)14-16-25-20(2)21-8-6-5-7-9-21/h5-13,20,25H,14-18H2,1-4H3/t20-,24?/m0/s1
• InChIKey: XKIIMXKOMFCIEX-QHELBMECSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243306
• PubChem CID: 16396814

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1580832
• LogD (pH = 7.4): 2.7984989
• Log P: 5.3809958
• 摩尔折射率: 110.3646 cm^3
• 极化性: 43.435734 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: false

分子性质

产品相关信息

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