5-(3-acetylphenoxymethyl)-N-[2-(propan-2-yloxy)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 645108
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)NCCOC(C)C
• Canonical SMILES: CC(OCCNC(=O)c1noc(c1)COc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C18H22N2O5/c1-12(2)23-8-7-19-18(22)17-10-16(25-20-17)11-24-15-6-4-5-14(9-15)13(3)21/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,19,22)
• InChIKey: LQZQPXMGPJSLIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.153018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5688158
• LogD (pH = 7.4): 1.568809
• Log P: 1.5688158
• 摩尔折射率: 92.6701 cm^3
• 极化性: 34.958176 Å^3
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -4.24
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 8