[2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl](1-phenylethyl)amine

• ChemBase编号: 189147
• 分子式: C24H33NO
• 平均质量: 351.52492
• 单一同位素质量: 351.25621468
• SMILES: C1(CC(OCC1)(C)C)(Cc1ccccc1)CCNC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)NCCC1(CCOC(C1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C24H33NO/c1-20(22-12-8-5-9-13-22)25-16-14-24(15-17-26-23(2,3)19-24)18-21-10-6-4-7-11-21/h4-13,20,25H,14-19H2,1-3H3
• InChIKey: SFBCUWBQBAYOEK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245057
• PubChem CID: 3329085

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0905342
• LogD (pH = 7.4): 2.7526646
• Log P: 5.312143
• 摩尔折射率: 109.9244 cm^3
• 极化性: 43.51918 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 7
• 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