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

• ChemBase编号: 531034
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(onc(c1)CC)CN(Cc1ccc(NC(=O)C)cc1)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C16H21N3O2/c1-4-14-9-16(21-18-14)11-19(3)10-13-5-7-15(8-6-13)17-12(2)20/h5-9H,4,10-11H2,1-3H3,(H,17,20)
• InChIKey: WRCBDSGABDHHQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.072962314
• LogD (pH = 7.4): 1.6788834
• Log P: 1.9932786
• 摩尔折射率: 84.6142 cm^3
• 极化性: 31.43068 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.61
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6