5-(4-acetylphenoxymethyl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 551451
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C)CC#C
• InChI: InChI=1S/C19H18N2O4/c1-4-10-21(11-5-2)19(23)18-12-17(25-20-18)13-24-16-8-6-15(7-9-16)14(3)22/h1,5-9,12H,2,10-11,13H2,3H3
• InChIKey: MCOBLBIEUWGGJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetylphenoxymethyl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-acetylphenoxymethyl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-acetylphenoxy)methyl]-N-allyl-N-2-propyn-1-yl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 16.268597
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0254173
• LogD (pH = 7.4): 2.0254173
• Log P: 2.0254173
• 摩尔折射率: 94.0988 cm^3
• 极化性: 34.733173 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.8
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 9