5-{[benzyl(methyl)amino]methyl}-N-(2-methylbutan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 773031
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NC(CC)(C)C
• Canonical SMILES: CCC(NC(=O)c1noc(c1)CN(Cc1ccccc1)C)(C)C
• InChI: InChI=1S/C18H25N3O2/c1-5-18(2,3)19-17(22)16-11-15(23-20-16)13-21(4)12-14-9-7-6-8-10-14/h6-11H,5,12-13H2,1-4H3,(H,19,22)
• InChIKey: XXSFRATYDASPAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-(2-methylbutan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-(2-methylbutan-2-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-(1,1-dimethylpropyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.469821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3959403
• LogD (pH = 7.4): 2.7976933
• Log P: 2.960311
• 摩尔折射率: 92.4655 cm^3
• 极化性: 34.9991 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 2.11
• LOG S: -3.3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7