5-(3-acetylphenoxymethyl)-N-methyl-N-(pyrimidin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 544206
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc(c1)C(=O)C)Cc1ccncn1
• InChI: InChI=1S/C19H18N4O4/c1-13(24)14-4-3-5-16(8-14)26-11-17-9-18(22-27-17)19(25)23(2)10-15-6-7-20-12-21-15/h3-9,12H,10-11H2,1-2H3
• InChIKey: HBVONEGCNZRZQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-methyl-N-(pyrimidin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-methyl-N-(pyrimidin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-methyl-N-(4-pyrimidinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.950697
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.94849616
• LogD (pH = 7.4): 0.9485188
• Log P: 0.9485191
• 摩尔折射率: 98.1106 cm^3
• 极化性: 36.543808 Å^3
• 极化表面积: 98.42 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: 7
• 质子供体: 0
• Log P: 0.27
• LOG S: -2.39
• 极化表面积: 98.42 Å^2
• 可自由旋转的化学键: 7