[(dimethyl-1,3-oxazol-2-yl)methyl][1-(4-ethylphenyl)ethyl]amine

• ChemBase编号: 241394
• 分子式: C16H22N2O
• 平均质量: 258.35868
• 单一同位素质量: 258.17321333
• SMILES: n1c(c(oc1CNC(c1ccc(cc1)CC)C)C)C
• Canonical SMILES: CCc1ccc(cc1)C(NCc1oc(c(n1)C)C)C
• InChI: InChI=1S/C16H22N2O/c1-5-14-6-8-15(9-7-14)12(3)17-10-16-18-11(2)13(4)19-16/h6-9,12,17H,5,10H2,1-4H3
• InChIKey: DBVBSLDCXYWWGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,3-oxazol-2-yl)methyl][1-(4-ethylphenyl)ethyl]amine
• IUPAC传统名: [(dimethyl-1,3-oxazol-2-yl)methyl][1-(4-ethylphenyl)ethyl]amine
• 别名: [(dimethyl-1,3-oxazol-2-yl)methyl][1-(4-ethylphenyl)ethyl]amine

登记号

• MDL号: MFCD12904046
• PubChem SID: 164297304
• PubChem CID: 54896823

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5053763
• LogD (pH = 7.4): 2.841192
• Log P: 2.976622
• 摩尔折射率: 77.7572 cm^3
• 极化性: 30.090582 Å^3
• 极化表面积: 38.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.172

产品相关信息

• 纯度: 95%