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

• ChemBase编号: 830303
• 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)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1noc(c1)COc1cccc(c1)C(=O)C)O
• InChI: InChI=1S/C17H20N2O5/c1-3-13(21)9-18-17(22)16-8-15(24-19-16)10-23-14-6-4-5-12(7-14)11(2)20/h4-8,13,21H,3,9-10H2,1-2H3,(H,18,22)
• InChIKey: DPWCMVGCXIMTNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.148923
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0914037
• LogD (pH = 7.4): 1.0913969
• Log P: 1.0914038
• 摩尔折射率: 87.6943 cm^3
• 极化性: 33.058407 Å^3
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.8
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 7