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

• ChemBase编号: 191177
• 分子式: C28H35NO2
• 平均质量: 417.583
• 单一同位素质量: 417.26677937
• SMILES: C(c1ccc(OC(C)C)cc1)(c1ccc(cc1)C)CCNC(c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)C(NCCC(c1ccc(cc1)OC(C)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C28H35NO2/c1-20(2)31-27-16-12-25(13-17-27)28(24-8-6-21(3)7-9-24)18-19-29-22(4)23-10-14-26(30-5)15-11-23/h6-17,20,22,28-29H,18-19H2,1-5H3
• InChIKey: ZQFNXXNYOCDXTL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247087
• PubChem CID: 4362576

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.579326
• LogD (pH = 7.4): 4.2841654
• Log P: 6.7981577
• 摩尔折射率: 129.472 cm^3
• 极化性: 50.731678 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