3-[(dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylic acid

• ChemBase编号: 243768
• 分子式: C17H15NO4
• 平均质量: 297.3053
• 单一同位素质量: 297.10010797
• SMILES: c1(c(onc1C)C)COc1c(cc2c(c1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2ccccc2cc1OCc1c(C)noc1C
• InChI: InChI=1S/C17H15NO4/c1-10-15(11(2)22-18-10)9-21-16-8-13-6-4-3-5-12(13)7-14(16)17(19)20/h3-8H,9H2,1-2H3,(H,19,20)
• InChIKey: SQTBGJCIHOCSKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylic acid
• IUPAC传统名: 3-[(dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylic acid
• 别名: 3-[(3,5-dimethylisoxazol-4-yl)methoxy]-2-naphthoic acid

登记号

• MDL号: MFCD06371779
• PubChem SID: 164299678
• PubChem CID: 2459153

理论计算性质

• Acid pKa: 3.6176949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0016758
• LogD (pH = 7.4): -0.45515773
• Log P: 2.8825843
• 摩尔折射率: 82.0234 cm^3
• 极化性: 31.769922 Å^3
• 极化表面积: 72.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.952

产品相关信息

• 纯度: 95%