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

• ChemBase编号: 202295
• 分子式: C25H41NO2
• 平均质量: 387.59854
• 单一同位素质量: 387.31372956
• SMILES: C1(OCCC(C1)(CCC(C)C)CC/N=C/c1ccc(OC(C)C)cc1)C(C)C
• Canonical SMILES: CC(CCC1(CC/N=C/c2ccc(cc2)OC(C)C)CCOC(C1)C(C)C)C
• InChI: InChI=1S/C25H41NO2/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/h7-10,18-21,24H,11-17H2,1-6H3/b26-18+
• InChIKey: HLDDUVJWECTGLW-NLRVBDNBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258205
• PubChem CID: 3745818

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4104433
• LogD (pH = 7.4): 6.1004047
• Log P: 6.5510416
• 摩尔折射率: 119.439 cm^3
• 极化性: 46.706116 Å^3
• 极化表面积: 30.82 Å^2
• 可自由旋转的化学键: 10
• 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