({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[2-(pyridin-3-yloxy)propyl]amine

• ChemBase编号: 379766
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: n1cc(OC(CNCc2cc(OCC(=C)C)ccc2)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)CNCC(Oc1cccnc1)C
• InChI: InChI=1S/C19H24N2O2/c1-15(2)14-22-18-7-4-6-17(10-18)12-21-11-16(3)23-19-8-5-9-20-13-19/h4-10,13,16,21H,1,11-12,14H2,2-3H3
• InChIKey: GKJQLISMDVKKFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.022076944
• LogD (pH = 7.4): 1.4059758
• Log P: 3.1914866
• 摩尔折射率: 92.028 cm^3
• 极化性: 36.410286 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -3.78
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 9