3-fluoro-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyridin-4-amine

• ChemBase编号: 461198
• 分子式: C16H14FN3O
• 平均质量: 283.3002632
• 单一同位素质量: 283.1120903
• SMILES: n1c(cc(o1)CN(c1c(F)cncc1)C)c1ccccc1
• Canonical SMILES: CN(c1ccncc1F)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C16H14FN3O/c1-20(16-7-8-18-10-14(16)17)11-13-9-15(19-21-13)12-5-3-2-4-6-12/h2-10H,11H2,1H3
• InChIKey: FOJRZHLBKUBIPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyridin-4-amine
• IUPAC传统名: 3-fluoro-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyridin-4-amine
• 别名: 3-fluoro-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-4-pyridinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3818645
• LogD (pH = 7.4): 3.0156736
• Log P: 3.0484145
• 摩尔折射率: 79.2424 cm^3
• 极化性: 30.422155 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.87
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4