(pentan-3-yl)[(2-phenoxypyridin-3-yl)methyl]amine

• ChemBase编号: 658456
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: c1(c(CNC(CC)CC)cccn1)Oc1ccccc1
• Canonical SMILES: CCC(NCc1cccnc1Oc1ccccc1)CC
• InChI: InChI=1S/C17H22N2O/c1-3-15(4-2)19-13-14-9-8-12-18-17(14)20-16-10-6-5-7-11-16/h5-12,15,19H,3-4,13H2,1-2H3
• InChIKey: KSSRGCRZQVLIOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (pentan-3-yl)[(2-phenoxypyridin-3-yl)methyl]amine
• IUPAC传统名: pentan-3-yl[(2-phenoxypyridin-3-yl)methyl]amine
• 别名: (1-ethylpropyl)[(2-phenoxy-3-pyridinyl)methyl]amine

理论计算性质

JChem

• 极化性: 32.36921 Å^3
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0850166
• LogD (pH = 7.4): 2.313823
• Log P: 4.2270947
• 摩尔折射率: 81.9188 cm^3

Provided by Chembridge

• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -2.98