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

• ChemBase编号: 737716
• 分子式: C25H22N2O4
• 平均质量: 414.45318
• 单一同位素质量: 414.15795719
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)NCCc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(=O)C)NCCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H22N2O4/c1-17(28)20-7-4-8-22(14-20)30-16-23-15-24(27-31-23)25(29)26-12-11-18-9-10-19-5-2-3-6-21(19)13-18/h2-10,13-15H,11-12,16H2,1H3,(H,26,29)
• InChIKey: VRYAJVVNKTTYDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.176471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8450193
• LogD (pH = 7.4): 3.8450131
• Log P: 3.8450196
• 摩尔折射率: 118.277 cm^3
• 极化性: 45.771996 Å^3
• 极化表面积: 81.43 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: 1
• Log P: 4.34
• LOG S: -6.52
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 8