N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide

• ChemBase编号: 775688
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(c(onc1C)C)CNC(=O)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCc1c(C)noc1C)C
• InChI: InChI=1S/C17H23N3O2/c1-11-8-6-7-9-14(11)16(20(4)5)17(21)18-10-15-12(2)19-22-13(15)3/h6-9,16H,10H2,1-5H3,(H,18,21)
• InChIKey: IMLHWFWUNYIRRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[(3,5-dimethylisoxazol-4-yl)methyl]-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.065615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.055815093
• LogD (pH = 7.4): 1.6516399
• Log P: 1.954687
• 摩尔折射率: 87.9865 cm^3
• 极化性: 33.128967 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: 1.84
• LOG S: -2.97
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5