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

• ChemBase编号: 858030
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(nc(c(o1)C)CN(CC(=O)NC)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: CNC(=O)CN(Cc1nc(oc1C)c1cc(OC)ccc1OC)C
• InChI: InChI=1S/C17H23N3O4/c1-11-14(9-20(3)10-16(21)18-2)19-17(24-11)13-8-12(22-4)6-7-15(13)23-5/h6-8H,9-10H2,1-5H3,(H,18,21)
• InChIKey: LTUNASPWJALREO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9235525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16932277
• LogD (pH = 7.4): 0.7269931
• Log P: 0.7417117
• 摩尔折射率: 100.7691 cm^3
• 极化性: 35.34093 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.08
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7