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

• ChemBase编号: 466385
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(C(=O)N(C(c2ncncc2)C)C)noc(c1)COc1cc(C(=O)C)ccc1
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc(c1)C(=O)C)C(c1ccncn1)C
• InChI: InChI=1S/C20H20N4O4/c1-13(18-7-8-21-12-22-18)24(3)20(26)19-10-17(28-23-19)11-27-16-6-4-5-15(9-16)14(2)25/h4-10,12-13H,11H2,1-3H3
• InChIKey: HIRRABYLPGSLST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-methyl-N-[1-(4-pyrimidinyl)ethyl]-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): 1.5172611
• LogD (pH = 7.4): 1.5172831
• Log P: 1.5172833
• 摩尔折射率: 102.6045 cm^3
• 极化性: 38.375507 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: 0.57
• LOG S: -2.74
• 极化表面积: 98.42 Å^2
• 可自由旋转的化学键: 7