[(3,4-dimethoxyphenyl)methyl]({2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl})amine

• ChemBase编号: 193932
• 分子式: C26H37NO3
• 平均质量: 411.57688
• 单一同位素质量: 411.27734405
• SMILES: C1(CC(OCC1)C(C)C)(c1ccc(cc1)C)CCNCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNCCC2(CCOC(C2)C(C)C)c2ccc(cc2)C)ccc1OC
• InChI: InChI=1S/C26H37NO3/c1-19(2)25-17-26(13-15-30-25,22-9-6-20(3)7-10-22)12-14-27-18-21-8-11-23(28-4)24(16-21)29-5/h6-11,16,19,25,27H,12-15,17-18H2,1-5H3
• InChIKey: GWPSIOLHWSVBIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-dimethoxyphenyl)methyl]({2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl})amine
• IUPAC传统名: [(3,4-dimethoxyphenyl)methyl]({2-[2-isopropyl-4-(4-methylphenyl)oxan-4-yl]ethyl})amine

登记号

• PubChem SID: 164249842
• PubChem CID: 3465109

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.052199
• LogD (pH = 7.4): 2.9318967
• Log P: 5.2559967
• 摩尔折射率: 123.2296 cm^3
• 极化性: 48.411095 Å^3
• 极化表面积: 39.72 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