2-(2,6-difluorophenyl)-N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)acetamide

• ChemBase编号: 313679
• 分子式: C19H17F3N2O2
• 平均质量: 362.3456896
• 单一同位素质量: 362.12421245
• SMILES: N1=C(CC(O1)CNC(=O)Cc1c(F)cccc1F)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1c(F)cccc1F)NCC1ON=C(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H17F3N2O2/c20-13-4-1-3-12(7-13)8-14-9-15(26-24-14)11-23-19(25)10-16-17(21)5-2-6-18(16)22/h1-7,15H,8-11H2,(H,23,25)
• InChIKey: BWMXWTCZUJSZPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-difluorophenyl)-N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)acetamide
• IUPAC传统名: 2-(2,6-difluorophenyl)-N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)acetamide
• 别名: 2-(2,6-difluorophenyl)-N-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.808012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6099145
• LogD (pH = 7.4): 3.6104689
• Log P: 3.6104774
• 摩尔折射率: 89.7959 cm^3
• 极化性: 33.828526 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: 3.27
• LOG S: -5.15
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 6