{2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}({[4-(propan-2-yloxy)phenyl]methyl})amine

• ChemBase编号: 194089
• 分子式: C27H39NO2
• 平均质量: 409.60406
• 单一同位素质量: 409.29807949
• SMILES: C1(CC(OCC1)C(C)C)(c1ccc(cc1)C)CCNCc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CNCCC1(CCOC(C1)C(C)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C27H39NO2/c1-20(2)26-18-27(15-17-29-26,24-10-6-22(5)7-11-24)14-16-28-19-23-8-12-25(13-9-23)30-21(3)4/h6-13,20-21,26,28H,14-19H2,1-5H3
• InChIKey: XCCHMKUUKILYOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}({[4-(propan-2-yloxy)phenyl]methyl})amine
• IUPAC传统名: [(4-isopropoxyphenyl)methyl]({2-[2-isopropyl-4-(4-methylphenyl)oxan-4-yl]ethyl})amine

登记号

• PubChem SID: 164249999
• PubChem CID: 3706515

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9733245
• LogD (pH = 7.4): 3.7465284
• Log P: 6.187051
• 摩尔折射率: 125.9338 cm^3
• 极化性: 49.608723 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 9
• 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