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

• ChemBase编号: 536606
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(nc(c(o1)C)CN(CC(=O)NC)C)c1c(C)cccc1
• Canonical SMILES: CNC(=O)CN(Cc1nc(oc1C)c1ccccc1C)C
• InChI: InChI=1S/C16H21N3O2/c1-11-7-5-6-8-13(11)16-18-14(12(2)21-16)9-19(4)10-15(20)17-3/h5-8H,9-10H2,1-4H3,(H,17,20)
• InChIKey: IDPLYCNUKGVKOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl({[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl})amino]acetamide
• IUPAC传统名: N-methyl-2-[methyl({[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl})amino]acetamide
• 别名: N~1~,N~2~-dimethyl-N~2~-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 15.210563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9841121
• LogD (pH = 7.4): 1.5551107
• Log P: 1.5704756
• 摩尔折射率: 92.8839 cm^3
• 极化性: 32.050236 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.19
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5