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

• ChemBase编号: 318675
• 分子式: C19H16F4N2O2
• 平均质量: 380.3361528
• 单一同位素质量: 380.11479064
• SMILES: c1(c(c(ccc1F)F)F)CC(=O)NCC1ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(Cc1c(F)ccc(c1F)F)NCC1ON=C(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H16F4N2O2/c20-12-3-1-11(2-4-12)7-13-8-14(27-25-13)10-24-18(26)9-15-16(21)5-6-17(22)19(15)23/h1-6,14H,7-10H2,(H,24,26)
• InChIKey: DATFDHFWMTXIGL-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)-2-(2,3,6-trifluorophenyl)acetamide
• IUPAC传统名: N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-(2,3,6-trifluorophenyl)acetamide
• 别名: N-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-2-(2,3,6-trifluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.464324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7529194
• LogD (pH = 7.4): 3.7531726
• Log P: 3.7531793
• 摩尔折射率: 90.0123 cm^3
• 极化性: 33.62168 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: 3.34
• LOG S: -5.48
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 6