[(2,2-dimethyloxan-4-yl)methyl]({[4-(propan-2-yloxy)phenyl]methyl})amine

• ChemBase编号: 203213
• 分子式: C18H29NO2
• 平均质量: 291.42836
• 单一同位素质量: 291.21982917
• SMILES: C1(OCCC(C1)CNCc1ccc(OC(C)C)cc1)(C)C
• Canonical SMILES: CC(Oc1ccc(cc1)CNCC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C18H29NO2/c1-14(2)21-17-7-5-15(6-8-17)12-19-13-16-9-10-20-18(3,4)11-16/h5-8,14,16,19H,9-13H2,1-4H3
• InChIKey: PHZSWIQAUOSQOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyloxan-4-yl)methyl]({[4-(propan-2-yloxy)phenyl]methyl})amine
• IUPAC传统名: [(2,2-dimethyloxan-4-yl)methyl][(4-isopropoxyphenyl)methyl]amine

登记号

• PubChem SID: 164259123
• PubChem CID: 3838230

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.046997327
• LogD (pH = 7.4): 0.74572045
• Log P: 3.266245
• 摩尔折射率: 87.2871 cm^3
• 极化性: 34.604855 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

• 分类: Derivatives & analogs of Natural Compounds