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

• ChemBase编号: 540056
• 分子式: C20H17FN2O2
• 平均质量: 336.3595832
• 单一同位素质量: 336.12740601
• SMILES: N1=C(CC(O1)CNC(=O)C#Cc1ccccc1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1=NOC(C1)CNC(=O)C#Cc1ccccc1
• InChI: InChI=1S/C20H17FN2O2/c21-17-9-6-16(7-10-17)12-18-13-19(25-23-18)14-22-20(24)11-8-15-4-2-1-3-5-15/h1-7,9-10,19H,12-14H2,(H,22,24)
• InChIKey: KPAMYIPFJPZHQW-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)-3-phenylprop-2-ynamide
• IUPAC传统名: N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-3-phenylprop-2-ynamide
• 别名: N-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-3-phenyl-2-propynamide

理论计算性质

JChem

• Acid pKa: 13.873617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.865048
• LogD (pH = 7.4): 3.8662674
• Log P: 3.8662832
• 摩尔折射率: 90.4458 cm^3
• 极化性: 35.10393 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -5.93
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 6