3-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 433193
• 分子式: C15H14FN3O3
• 平均质量: 303.2883632
• 单一同位素质量: 303.10191954
• SMILES: N1(C(=O)NCCC1=O)Cc1nc(oc1C)c1c(F)cccc1
• Canonical SMILES: O=C1CCNC(=O)N1Cc1nc(oc1C)c1ccccc1F
• InChI: InChI=1S/C15H14FN3O3/c1-9-12(8-19-13(20)6-7-17-15(19)21)18-14(22-9)10-4-2-3-5-11(10)16/h2-5H,6-8H2,1H3,(H,17,21)
• InChIKey: BJSXUINMCMJPAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3-diazinane-2,4-dione
• 别名: 3-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 12.492737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1253363
• LogD (pH = 7.4): 1.1253347
• Log P: 1.1253382
• 摩尔折射率: 85.9097 cm^3
• 极化性: 29.003408 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.65
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3