{2-[4-(3-methylbutyl)-2-(propan-2-yl)oxan-4-yl]ethyl}({[4-(propan-2-yloxy)phenyl]methyl})amine

• ChemBase编号: 202496
• 分子式: C25H43NO2
• 平均质量: 389.61442
• 单一同位素质量: 389.32937962
• SMILES: C1(OCCC(C1)(CCC(C)C)CCNCc1ccc(OC(C)C)cc1)C(C)C
• Canonical SMILES: CC(CCC1(CCNCc2ccc(cc2)OC(C)C)CCOC(C1)C(C)C)C
• InChI: InChI=1S/C25H43NO2/c1-19(2)11-12-25(14-16-27-24(17-25)20(3)4)13-15-26-18-22-7-9-23(10-8-22)28-21(5)6/h7-10,19-21,24,26H,11-18H2,1-6H3
• InChIKey: ZMTXXFIESDXAOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(3-methylbutyl)-2-(propan-2-yl)oxan-4-yl]ethyl}({[4-(propan-2-yloxy)phenyl]methyl})amine
• IUPAC传统名: [(4-isopropoxyphenyl)methyl]({2-[2-isopropyl-4-(3-methylbutyl)oxan-4-yl]ethyl})amine

登记号

• PubChem SID: 164258406
• PubChem CID: 3756623

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9486482
• LogD (pH = 7.4): 3.7436926
• Log P: 6.1605506
• 摩尔折射率: 119.1492 cm^3
• 极化性: 47.524258 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 11
• 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