5-(3-acetylphenoxymethyl)-N-[1-(pyridin-3-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 534744
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1cccc(c1)C(=O)C)Cc1cccnc1
• InChI: InChI=1S/C21H21N3O4/c1-14(9-16-5-4-8-22-12-16)23-21(26)20-11-19(28-24-20)13-27-18-7-3-6-17(10-18)15(2)25/h3-8,10-12,14H,9,13H2,1-2H3,(H,23,26)
• InChIKey: CHAZIDRTBNIPNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.301068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9638973
• LogD (pH = 7.4): 2.0531406
• Log P: 2.0544453
• 摩尔折射率: 104.0887 cm^3
• 极化性: 39.24 Å^3
• 极化表面积: 94.32 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: 1
• Log P: 1.98
• LOG S: -4.46
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 8