[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl][(4-methoxyphenyl)methyl]amine

• ChemBase编号: 185596
• 分子式: C25H35NO3
• 平均质量: 397.5503
• 单一同位素质量: 397.26169399
• SMILES: c1(C(C2CC(OCC2)(C)C)CCNCc2ccc(cc2)OC)c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)CNCCC(c1ccccc1OC)C1CCOC(C1)(C)C
• InChI: InChI=1S/C25H35NO3/c1-25(2)17-20(14-16-29-25)22(23-7-5-6-8-24(23)28-4)13-15-26-18-19-9-11-21(27-3)12-10-19/h5-12,20,22,26H,13-18H2,1-4H3
• InChIKey: DBOUKUPGIYVACZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl][(4-methoxyphenyl)methyl]amine
• IUPAC传统名: [3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl][(4-methoxyphenyl)methyl]amine

登记号

• PubChem SID: 164241506
• PubChem CID: 3129825

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3585086
• LogD (pH = 7.4): 2.189331
• Log P: 4.5671973
• 摩尔折射率: 118.5055 cm^3
• 极化性: 46.64574 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds