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

• ChemBase编号: 734810
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(onc(c1)CC)CN(CC(=O)NC(c1ccc(cc1)C)C)C
• Canonical SMILES: CCc1noc(c1)CN(CC(=O)NC(c1ccc(cc1)C)C)C
• InChI: InChI=1S/C18H25N3O2/c1-5-16-10-17(23-20-16)11-21(4)12-18(22)19-14(3)15-8-6-13(2)7-9-15/h6-10,14H,5,11-12H2,1-4H3,(H,19,22)
• InChIKey: FJWRWIZUABJESU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0903015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8632033
• LogD (pH = 7.4): 2.5578089
• Log P: 2.5802815
• 摩尔折射率: 92.0147 cm^3
• 极化性: 35.048622 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: 2.64
• LOG S: -3.76
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7