{3-phenyl-3-[4-(propan-2-yloxy)phenyl]propyl}({[4-(propan-2-yloxy)phenyl]methyl})amine

• ChemBase编号: 191040
• 分子式: C28H35NO2
• 平均质量: 417.583
• 单一同位素质量: 417.26677937
• SMILES: c1(C(c2ccccc2)CCNCc2ccc(OC(C)C)cc2)ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CNCCC(c1ccc(cc1)OC(C)C)c1ccccc1)C
• InChI: InChI=1S/C28H35NO2/c1-21(2)30-26-14-10-23(11-15-26)20-29-19-18-28(24-8-6-5-7-9-24)25-12-16-27(17-13-25)31-22(3)4/h5-17,21-22,28-29H,18-20H2,1-4H3
• InChIKey: WHJQRCMYEWBSAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-phenyl-3-[4-(propan-2-yloxy)phenyl]propyl}({[4-(propan-2-yloxy)phenyl]methyl})amine
• IUPAC传统名: [3-(4-isopropoxyphenyl)-3-phenylpropyl][(4-isopropoxyphenyl)methyl]amine

登记号

• PubChem SID: 164246950
• PubChem CID: 3558283

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4284341
• LogD (pH = 7.4): 4.209153
• Log P: 6.6415443
• 摩尔折射率: 129.1794 cm^3
• 极化性: 50.812786 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 11
• 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