{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}(pentan-3-yl)amine

• ChemBase编号: 505437
• 分子式: C17H21FN2O
• 平均质量: 288.3598432
• 单一同位素质量: 288.16379152
• SMILES: c1(c(CNC(CC)CC)cccn1)Oc1c(F)cccc1
• Canonical SMILES: CCC(NCc1cccnc1Oc1ccccc1F)CC
• InChI: InChI=1S/C17H21FN2O/c1-3-14(4-2)20-12-13-8-7-11-19-17(13)21-16-10-6-5-9-15(16)18/h5-11,14,20H,3-4,12H2,1-2H3
• InChIKey: POLLUHNROHIXJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-fluorophenoxy)pyridin-3-yl]methyl}(pentan-3-yl)amine
• IUPAC传统名: {[2-(2-fluorophenoxy)pyridin-3-yl]methyl}(pentan-3-yl)amine
• 别名: (1-ethylpropyl){[2-(2-fluorophenoxy)-3-pyridinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2283281
• LogD (pH = 7.4): 2.45931
• Log P: 4.3697968
• 摩尔折射率: 82.1352 cm^3
• 极化性: 31.98003 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.95
• LOG S: -3.28
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5