[(3-fluoropyridin-2-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 691980
• 分子式: C16H15FN4O
• 平均质量: 298.3149032
• 单一同位素质量: 298.12298934
• SMILES: n1c(cc(o1)CN(Cc1ncccc1F)C)c1ccncc1
• Canonical SMILES: CN(Cc1ncccc1F)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C16H15FN4O/c1-21(11-16-14(17)3-2-6-19-16)10-13-9-15(20-22-13)12-4-7-18-8-5-12/h2-9H,10-11H2,1H3
• InChIKey: RWIUWWFMVNRXTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-fluoropyridin-2-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(3-fluoropyridin-2-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: 1-(3-fluoro-2-pyridinyl)-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3639811
• LogD (pH = 7.4): 1.738016
• Log P: 1.7455668
• 摩尔折射率: 80.6774 cm^3
• 极化性: 31.757774 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.48
• LOG S: -0.78
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5