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

• ChemBase编号: 190750
• 分子式: C27H33NO3
• 平均质量: 419.55582
• 单一同位素质量: 419.24604392
• SMILES: c1(c(ccc(c1)CNCCC(c1ccc(OC(C)C)cc1)c1ccccc1)OC)OC
• Canonical SMILES: COc1cc(CNCCC(c2ccc(cc2)OC(C)C)c2ccccc2)ccc1OC
• InChI: InChI=1S/C27H33NO3/c1-20(2)31-24-13-11-23(12-14-24)25(22-8-6-5-7-9-22)16-17-28-19-21-10-15-26(29-3)27(18-21)30-4/h5-15,18,20,25,28H,16-17,19H2,1-4H3
• InChIKey: ZWAQPQWYVAMZOD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246660
• PubChem CID: 2946052

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5078695
• LogD (pH = 7.4): 3.3984718
• Log P: 5.7104897
• 摩尔折射率: 126.4752 cm^3
• 极化性: 49.605965 Å^3
• 极化表面积: 39.72 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