2-({[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)-N-methylacetamide

• ChemBase编号: 510679
• 分子式: C16H20FN3O3
• 平均质量: 321.3467032
• 单一同位素质量: 321.14886974
• SMILES: c1(nc(c(o1)C)CN(CC(=O)NC)C)c1c(ccc(c1)OC)F
• Canonical SMILES: CNC(=O)CN(Cc1nc(oc1C)c1cc(OC)ccc1F)C
• InChI: InChI=1S/C16H20FN3O3/c1-10-14(8-20(3)9-15(21)18-2)19-16(23-10)12-7-11(22-4)5-6-13(12)17/h5-7H,8-9H2,1-4H3,(H,18,21)
• InChIKey: XBOPHCQFXYSCGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)-N-methylacetamide
• IUPAC传统名: 2-({[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)-N-methylacetamide
• 别名: N~2~-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N~1~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 14.436586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47450456
• LogD (pH = 7.4): 1.0275841
• Log P: 1.0420848
• 摩尔折射率: 94.5223 cm^3
• 极化性: 32.511677 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.94
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6