{2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}[(4-methoxyphenyl)methyl]amine

• ChemBase编号: 202745
• 分子式: C25H35NO3
• 平均质量: 397.5503
• 单一同位素质量: 397.26169399
• SMILES: C1(c2c(OC)cccc2)(CC(OCC1)C(C)C)CCNCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNCCC1(CCOC(C1)C(C)C)c1ccccc1OC
• InChI: InChI=1S/C25H35NO3/c1-19(2)24-17-25(14-16-29-24,22-7-5-6-8-23(22)28-4)13-15-26-18-20-9-11-21(27-3)12-10-20/h5-12,19,24,26H,13-18H2,1-4H3
• InChIKey: ZARVEZQRYMEMMI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258655
• PubChem CID: 3777298

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5319188
• LogD (pH = 7.4): 2.3412216
• Log P: 4.742575
• 摩尔折射率: 118.1884 cm^3
• 极化性: 46.64466 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