[1-(dimethylamino)propan-2-yl]({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl})amine

• ChemBase编号: 563247
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(c(CNC(CN(C)C)C)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(CN(C)C)C
• InChI: InChI=1S/C18H25N3O2/c1-14(13-21(2)3)20-12-15-8-7-11-19-18(15)23-17-10-6-5-9-16(17)22-4/h5-11,14,20H,12-13H2,1-4H3
• InChIKey: MVURSXUBLNRDPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethylamino)propan-2-yl]({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl})amine
• IUPAC传统名: [1-(dimethylamino)propan-2-yl]({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl})amine
• 别名: N~2~-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-N~1~,N~1~-dimethylpropane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5936267
• LogD (pH = 7.4): 1.0056535
• Log P: 2.6862152
• 摩尔折射率: 92.6045 cm^3
• 极化性: 36.3877 Å^3
• 极化表面积: 46.62 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: 1
• Log P: 1.17
• LOG S: -1.49
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 8