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

• ChemBase编号: 190931
• 分子式: C29H37NO2
• 平均质量: 431.60958
• 单一同位素质量: 431.28242943
• SMILES: c1(C(c2ccc(cc2)C)CCNCc2ccc(OC(C)C)cc2)ccc(OC(C)C)cc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccc(cc1)OC(C)C)CCNCc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C29H37NO2/c1-21(2)31-27-14-8-24(9-15-27)20-30-19-18-29(25-10-6-23(5)7-11-25)26-12-16-28(17-13-26)32-22(3)4/h6-17,21-22,29-30H,18-20H2,1-5H3
• InChIKey: FRPNQBNPDZCRET-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246841
• PubChem CID: 3300516

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9411275
• LogD (pH = 7.4): 4.712953
• Log P: 7.1549654
• 摩尔折射率: 134.2206 cm^3
• 极化性: 52.5785 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