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

• ChemBase编号: 191387
• 分子式: C29H37NO3
• 平均质量: 447.60898
• 单一同位素质量: 447.27734405
• SMILES: c1(C(c2ccc(OC(C)C)cc2)CCNCc2ccc(OC(C)C)cc2)c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(c1ccc(cc1)OC(C)C)CCNCc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C29H37NO3/c1-21(2)32-25-14-10-23(11-15-25)20-30-19-18-27(28-8-6-7-9-29(28)31-5)24-12-16-26(17-13-24)33-22(3)4/h6-17,21-22,27,30H,18-20H2,1-5H3
• InChIKey: SUVGWYORIDFDCX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247297
• PubChem CID: 4342728

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2734513
• LogD (pH = 7.4): 4.0853877
• Log P: 6.483873
• 摩尔折射率: 135.6426 cm^3
• 极化性: 53.296417 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 12
• 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