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

• ChemBase编号: 190728
• 分子式: C27H33NO2
• 平均质量: 403.55642
• 单一同位素质量: 403.2511293
• SMILES: c1(C(c2ccc(cc2)C)CCNCc2ccc(cc2)OC)ccc(OC(C)C)cc1
• Canonical SMILES: COc1ccc(cc1)CNCCC(c1ccc(cc1)OC(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C27H33NO2/c1-20(2)30-26-15-11-24(12-16-26)27(23-9-5-21(3)6-10-23)17-18-28-19-22-7-13-25(29-4)14-8-22/h5-16,20,27-28H,17-19H2,1-4H3
• InChIKey: YJHFNULWAQEHJY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246638
• PubChem CID: 4436407

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1675313
• LogD (pH = 7.4): 3.936716
• Log P: 6.3815827
• 摩尔折射率: 125.0532 cm^3
• 极化性: 48.88547 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 10
• 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