2-(3-fluorophenyl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 616998
• 分子式: C19H17FN2O2
• 平均质量: 324.3488832
• 单一同位素质量: 324.12740601
• SMILES: n1c(cc(o1)CN(C(=O)Cc1cc(F)ccc1)C)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H17FN2O2/c1-22(19(23)11-14-6-5-9-16(20)10-14)13-17-12-18(21-24-17)15-7-3-2-4-8-15/h2-10,12H,11,13H2,1H3
• InChIKey: GFDBYAPTIIKFQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-(3-fluorophenyl)-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4362004
• LogD (pH = 7.4): 3.4362009
• Log P: 3.4362009
• 摩尔折射率: 89.8939 cm^3
• 极化性: 35.072895 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.52
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5