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

• ChemBase编号: 825543
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1oc(cc1CNCC(=O)Nc1c(cc(cc1)C)C)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNCC(=O)Nc1ccc(cc1C)C)C
• InChI: InChI=1S/C18H25N3O2/c1-12(2)7-16-9-15(21-23-16)10-19-11-18(22)20-17-6-5-13(3)8-14(17)4/h5-6,8-9,12,19H,7,10-11H2,1-4H3,(H,20,22)
• InChIKey: QPTLPSWAXGUMPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-2-({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}amino)acetamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-2-({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}amino)acetamide
• 别名: N-(2,4-dimethylphenyl)-2-{[(5-isobutylisoxazol-3-yl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.958778
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.300959
• LogD (pH = 7.4): 3.3150473
• Log P: 3.3704114
• 摩尔折射率: 93.4934 cm^3
• 极化性: 34.965427 Å^3
• 极化表面积: 67.16 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: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.66
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 7