({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)[1-(pyridin-4-yl)propan-2-yl]amine

• ChemBase编号: 607856
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1(c(ccc(c1)CNC(Cc1ccncc1)C)OCC=C(C)C)OC
• Canonical SMILES: COc1cc(CNC(Cc2ccncc2)C)ccc1OCC=C(C)C
• InChI: InChI=1S/C21H28N2O2/c1-16(2)9-12-25-20-6-5-19(14-21(20)24-4)15-23-17(3)13-18-7-10-22-11-8-18/h5-11,14,17,23H,12-13,15H2,1-4H3
• InChIKey: OHKUYHFKNHPCTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)[1-(pyridin-4-yl)propan-2-yl]amine
• IUPAC传统名: ({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)[1-(pyridin-4-yl)propan-2-yl]amine
• 别名: N-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}-1-pyridin-4-ylpropan-2-amine

理论计算性质

JChem

• LogD (pH = 7.4): 1.6264104
• Log P: 3.789535
• 摩尔折射率: 102.9801 cm^3
• 极化性: 40.019352 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39720282

Provided by Chembridge

• Log P: 3.78
• LOG S: -2.6
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 1