2-(4-chlorophenyl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-hydroxy-N-methylacetamide

• ChemBase编号: 701223
• 分子式: C15H17ClN2O3
• 平均质量: 308.76008
• 单一同位素质量: 308.09277009
• SMILES: C(=O)(N(Cc1onc(c1)CC)C)C(c1ccc(cc1)Cl)O
• Canonical SMILES: CCc1noc(c1)CN(C(=O)C(c1ccc(cc1)Cl)O)C
• InChI: InChI=1S/C15H17ClN2O3/c1-3-12-8-13(21-17-12)9-18(2)15(20)14(19)10-4-6-11(16)7-5-10/h4-8,14,19H,3,9H2,1-2H3
• InChIKey: NJPQORPISQAHHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-hydroxy-N-methylacetamide
• IUPAC传统名: 2-(4-chlorophenyl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-hydroxy-N-methylacetamide
• 别名: 2-(4-chlorophenyl)-N-[(3-ethylisoxazol-5-yl)methyl]-2-hydroxy-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.410586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9812121
• LogD (pH = 7.4): 1.9812112
• Log P: 1.9812155
• 摩尔折射率: 80.2747 cm^3
• 极化性: 30.615086 Å^3
• 极化表面积: 66.57 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: 1.74
• LOG S: -2.94
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5