[3-(4-methylphenyl)-3-[4-(propan-2-yloxy)phenyl]propyl](1-phenylethyl)amine

• ChemBase编号: 190883
• 分子式: C27H33NO
• 平均质量: 387.55702
• 单一同位素质量: 387.25621468
• SMILES: C(c1ccc(OC(C)C)cc1)(c1ccc(cc1)C)CCNC(c1ccccc1)C
• Canonical SMILES: Cc1ccc(cc1)C(c1ccc(cc1)OC(C)C)CCNC(c1ccccc1)C
• InChI: InChI=1S/C27H33NO/c1-20(2)29-26-16-14-25(15-17-26)27(24-12-10-21(3)11-13-24)18-19-28-22(4)23-8-6-5-7-9-23/h5-17,20,22,27-28H,18-19H2,1-4H3
• InChIKey: GSDFCHVNBSMNQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(4-methylphenyl)-3-[4-(propan-2-yloxy)phenyl]propyl](1-phenylethyl)amine
• IUPAC传统名: [3-(4-isopropoxyphenyl)-3-(4-methylphenyl)propyl](1-phenylethyl)amine

登记号

• PubChem SID: 164246793
• PubChem CID: 3697756

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7326255
• LogD (pH = 7.4): 4.368036
• Log P: 6.9558287
• 摩尔折射率: 123.0088 cm^3
• 极化性: 48.26039 Å^3
• 极化表面积: 21.26 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