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

• ChemBase编号: 186718
• 分子式: C25H35NO3
• 平均质量: 397.5503
• 单一同位素质量: 397.26169399
• SMILES: C1(c2ccc(cc2)C)(CC(OCC1)(C)C)CCNCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNCCC2(CCOC(C2)(C)C)c2ccc(cc2)C)ccc1OC
• InChI: InChI=1S/C25H35NO3/c1-19-6-9-21(10-7-19)25(13-15-29-24(2,3)18-25)12-14-26-17-20-8-11-22(27-4)23(16-20)28-5/h6-11,16,26H,12-15,17-18H2,1-5H3
• InChIKey: PGBSTHZATDCMBM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242628
• PubChem CID: 2927660

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4452822
• LogD (pH = 7.4): 2.3249984
• Log P: 4.649078
• 摩尔折射率: 118.8722 cm^3
• 极化性: 46.56606 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds