5-(4-acetylphenoxymethyl)-N-methyl-N-[2-(morpholin-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 344986
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)N(CCN1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C)CCN1CCOCC1
• InChI: InChI=1S/C20H25N3O5/c1-15(24)16-3-5-17(6-4-16)27-14-18-13-19(21-28-18)20(25)22(2)7-8-23-9-11-26-12-10-23/h3-6,13H,7-12,14H2,1-2H3
• InChIKey: SYXXXVPEXTVHBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetylphenoxymethyl)-N-methyl-N-[2-(morpholin-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-acetylphenoxymethyl)-N-methyl-N-[2-(morpholin-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-acetylphenoxy)methyl]-N-methyl-N-[2-(4-morpholinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 16.268597
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3329693
• LogD (pH = 7.4): 0.85321724
• Log P: 0.8662285
• 摩尔折射率: 104.4495 cm^3
• 极化性: 39.43488 Å^3
• 极化表面积: 85.11 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: 7
• 质子供体: 0
• Log P: 1.16
• LOG S: -0.84
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 8