N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)but-2-ynamide

• ChemBase编号: 567885
• 分子式: C15H15FN2O2
• 平均质量: 274.2902032
• 单一同位素质量: 274.11175595
• SMILES: N1=C(CC(O1)CNC(=O)C#CC)Cc1ccc(F)cc1
• Canonical SMILES: CC#CC(=O)NCC1ON=C(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C15H15FN2O2/c1-2-3-15(19)17-10-14-9-13(18-20-14)8-11-4-6-12(16)7-5-11/h4-7,14H,8-10H2,1H3,(H,17,19)
• InChIKey: VVFUPRLYIXMBNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)but-2-ynamide
• IUPAC传统名: N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)but-2-ynamide
• 别名: N-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-2-butynamide

理论计算性质

JChem

• Acid pKa: 13.841888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7309148
• LogD (pH = 7.4): 2.7324593
• Log P: 2.7324793
• 摩尔折射率: 73.2823 cm^3
• 极化性: 27.398607 Å^3
• 极化表面积: 50.69 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: 1
• Log P: 1.46
• LOG S: -4.37
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 5