2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carboxylic acid

• ChemBase编号: 396930
• 分子式: C16H13NO5
• 平均质量: 299.27812
• 单一同位素质量: 299.07937252
• SMILES: c1(nc(oc1)COc1cc2c(ccc(c2)OC)cc1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)O
• InChI: InChI=1S/C16H13NO5/c1-20-12-4-2-10-3-5-13(7-11(10)6-12)21-9-15-17-14(8-22-15)16(18)19/h2-8H,9H2,1H3,(H,18,19)
• InChIKey: MPOSVLKWUSQFEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carboxylic acid
• IUPAC传统名: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carboxylic acid
• 别名: 2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9229705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8467813
• LogD (pH = 7.4): -0.7712283
• Log P: 2.4303443
• 摩尔折射率: 76.9678 cm^3
• 极化性: 30.78059 Å^3
• 极化表面积: 81.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.3
• 极化表面积: 81.79 Å^2
• 可自由旋转的化学键: 5