2-{[5-(3-acetylphenoxymethyl)-1,2-oxazol-3-yl]formamido}-N-methylacetamide

• ChemBase编号: 787973
• 分子式: C16H17N3O5
• 平均质量: 331.32328
• 单一同位素质量: 331.11682066
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)NCC(=O)NC
• Canonical SMILES: CNC(=O)CNC(=O)c1noc(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C16H17N3O5/c1-10(20)11-4-3-5-12(6-11)23-9-13-7-14(19-24-13)16(22)18-8-15(21)17-2/h3-7H,8-9H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: ZUIQENDQXZOACH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(3-acetylphenoxymethyl)-1,2-oxazol-3-yl]formamido}-N-methylacetamide
• IUPAC传统名: 2-{[5-(3-acetylphenoxymethyl)-1,2-oxazol-3-yl]formamido}-N-methylacetamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-[2-(methylamino)-2-oxoethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.125766
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.26287493
• LogD (pH = 7.4): -0.26288208
• Log P: -0.26287484
• 摩尔折射率: 85.2627 cm^3
• 极化性: 31.851454 Å^3
• 极化表面积: 110.53 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: 6
• 质子供体: 2
• Log P: -0.81
• LOG S: -2.23
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 7