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

• ChemBase编号: 185344
• 分子式: C26H37NO2
• 平均质量: 395.57748
• 单一同位素质量: 395.28242943
• SMILES: C1(C(CCN(Cc2ccc(cc2)OC)CC)c2ccccc2)CC(OCC1)(C)C
• Canonical SMILES: CCN(Cc1ccc(cc1)OC)CCC(c1ccccc1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C26H37NO2/c1-5-27(20-21-11-13-24(28-4)14-12-21)17-15-25(22-9-7-6-8-10-22)23-16-18-29-26(2,3)19-23/h6-14,23,25H,5,15-20H2,1-4H3
• InChIKey: YKCUWIVBCFMJNZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241254
• PubChem CID: 3826412

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0407572
• LogD (pH = 7.4): 3.178907
• Log P: 5.4647245
• 摩尔折射率: 122.0856 cm^3
• 极化性: 47.844337 Å^3
• 极化表面积: 21.7 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