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

• ChemBase编号: 316583
• 分子式: C20H19FN2O2
• 平均质量: 338.3754632
• 单一同位素质量: 338.14305608
• SMILES: N1=C(CC(O1)CNC(=O)/C=C/c1ccccc1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCC1ON=C(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H19FN2O2/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/h1-11,19H,12-14H2,(H,22,24)/b11-8+
• InChIKey: LISKAGKRFFJVBG-DHZHZOJOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.206391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8469732
• LogD (pH = 7.4): 3.8501253
• Log P: 3.8501656
• 摩尔折射率: 95.0574 cm^3
• 极化性: 36.03533 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: 3.9
• LOG S: -5.62
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 6