[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl][(2,2-dimethyloxan-4-yl)methyl]amine

• ChemBase编号: 190878
• 分子式: C23H37NO2
• 平均质量: 359.54538
• 单一同位素质量: 359.28242943
• SMILES: C1(CC(OCC1)(C)C)(c1ccccc1)CCNCC1CC(OCC1)(C)C
• Canonical SMILES: CC1(C)OCCC(C1)(CCNCC1CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C23H37NO2/c1-21(2)16-19(10-14-25-21)17-24-13-11-23(20-8-6-5-7-9-20)12-15-26-22(3,4)18-23/h5-9,19,24H,10-18H2,1-4H3
• InChIKey: VFBQBALYJXPYLA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246788
• PubChem CID: 3830324

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6083879
• LogD (pH = 7.4): 0.8842724
• Log P: 3.8454647
• 摩尔折射率: 108.6425 cm^3
• 极化性: 43.035183 Å^3
• 极化表面积: 30.49 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 Diastereomers
• 分类: Derivatives & analogs of Natural Compounds