5-(3-acetylphenoxymethyl)-N-(3-hydroxybutyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 768208
• 分子式: C17H20N2O5
• 平均质量: 332.3511
• 单一同位素质量: 332.13722175
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)NCCC(O)C
• Canonical SMILES: CC(CCNC(=O)c1noc(c1)COc1cccc(c1)C(=O)C)O
• InChI: InChI=1S/C17H20N2O5/c1-11(20)6-7-18-17(22)16-9-15(24-19-16)10-23-14-5-3-4-13(8-14)12(2)21/h3-5,8-9,11,20H,6-7,10H2,1-2H3,(H,18,22)
• InChIKey: HZYFZKHKWQYGPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-(3-hydroxybutyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-(3-hydroxybutyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-(3-hydroxybutyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.179139
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.62884104
• LogD (pH = 7.4): 0.6288347
• Log P: 0.62884116
• 摩尔折射率: 88.0357 cm^3
• 极化性: 33.058407 Å^3
• 极化表面积: 101.66 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 2
• Log P: -0.06
• LOG S: -2.88
• 极化表面积: 101.66 Å^2