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

• ChemBase编号: 202746
• 分子式: C23H39NO2
• 平均质量: 361.56126
• 单一同位素质量: 361.29807949
• SMILES: C1(CC(OCC1)(CC)C)(C(C)C)CCNCc1ccc(OC(C)C)cc1
• Canonical SMILES: CCC1(C)OCCC(C1)(CCNCc1ccc(cc1)OC(C)C)C(C)C
• InChI: InChI=1S/C23H39NO2/c1-7-22(6)17-23(18(2)3,13-15-25-22)12-14-24-16-20-8-10-21(11-9-20)26-19(4)5/h8-11,18-19,24H,7,12-17H2,1-6H3
• InChIKey: BVXZKVGVMFJFAV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258656
• PubChem CID: 4637817

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9751425
• LogD (pH = 7.4): 2.7705116
• Log P: 5.187017
• 摩尔折射率: 110.1138 cm^3
• 极化性: 43.832436 Å^3
• 极化表面积: 30.49 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