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

• ChemBase编号: 501469
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: N1=C(CC(O1)CNC(=O)C(c1ccccc1)C)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)CNC(=O)C(c1ccccc1)C
• InChI: InChI=1S/C20H21FN2O2/c1-14(16-7-3-2-4-8-16)20(24)22-13-19-12-18(23-25-19)11-15-6-5-9-17(21)10-15/h2-10,14,19H,11-13H2,1H3,(H,22,24)
• InChIKey: QOWLJYZWBZZLGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.871773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8636887
• LogD (pH = 7.4): 3.8680046
• Log P: 3.8680599
• 摩尔折射率: 93.9376 cm^3
• 极化性: 36.205154 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: 3.29
• LOG S: -5.07
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 6