[3-(furan-2-yl)-6-methylheptyl]({[4-(propan-2-yloxy)phenyl]methyl})amine

• ChemBase编号: 212521
• 分子式: C22H33NO2
• 平均质量: 343.50292
• 单一同位素质量: 343.2511293
• SMILES: c1(occc1)C(CCC(C)C)CCNCc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(CCC(c1ccco1)CCNCc1ccc(cc1)OC(C)C)C
• InChI: InChI=1S/C22H33NO2/c1-17(2)7-10-20(22-6-5-15-24-22)13-14-23-16-19-8-11-21(12-9-19)25-18(3)4/h5-6,8-9,11-12,15,17-18,20,23H,7,10,13-14,16H2,1-4H3
• InChIKey: NILBKBHOFCDFCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(furan-2-yl)-6-methylheptyl]({[4-(propan-2-yloxy)phenyl]methyl})amine
• IUPAC传统名: [3-(furan-2-yl)-6-methylheptyl][(4-isopropoxyphenyl)methyl]amine

登记号

• PubChem SID: 164268431
• PubChem CID: 4965110

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.293855
• LogD (pH = 7.4): 3.1972902
• Log P: 5.4950466
• 摩尔折射率: 104.2733 cm^3
• 极化性: 41.035625 Å^3
• 极化表面积: 34.4 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