({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 861220
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(nocc1)C(N(Cc1c(OCC(=C)C)c(OC)ccc1)C)C
• Canonical SMILES: CN(C(c1ccon1)C)Cc1cccc(c1OCC(=C)C)OC
• InChI: InChI=1S/C18H24N2O3/c1-13(2)12-22-18-15(7-6-8-17(18)21-5)11-20(4)14(3)16-9-10-23-19-16/h6-10,14H,1,11-12H2,2-5H3
• InChIKey: QMPZSULUEQQTGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: ({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: (1-isoxazol-3-ylethyl){3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]benzyl}methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.490205
• LogD (pH = 7.4): 3.2832623
• Log P: 3.313166
• 摩尔折射率: 90.9981 cm^3
• 极化性: 35.10881 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.94
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 8