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

• ChemBase编号: 318839
• 分子式: C20H17F3N2O2
• 平均质量: 374.3563896
• 单一同位素质量: 374.12421245
• SMILES: N1=C(CC(O1)CNC(=O)/C=C/c1cc(c(cc1)F)F)Cc1ccc(F)cc1
• Canonical SMILES: O=C(/C=C/c1ccc(c(c1)F)F)NCC1ON=C(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H17F3N2O2/c21-15-5-1-13(2-6-15)9-16-11-17(27-25-16)12-24-20(26)8-4-14-3-7-18(22)19(23)10-14/h1-8,10,17H,9,11-12H2,(H,24,26)/b8-4+
• InChIKey: FCYCYLFHUHCBQS-XBXARRHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.880471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.133867
• LogD (pH = 7.4): 4.135548
• Log P: 4.1355696
• 摩尔折射率: 95.4902 cm^3
• 极化性: 35.46882 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: 4.11
• LOG S: -6.31
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 6