2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxylic acid

• ChemBase编号: 493345
• 分子式: C14H10N2O4
• 平均质量: 270.2402
• 单一同位素质量: 270.06405681
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1coc(n1)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C14H10N2O4/c17-14(18)12-7-20-13(16-12)8-19-10-3-4-11-9(6-10)2-1-5-15-11/h1-7H,8H2,(H,17,18)
• InChIKey: YSEJSGZBFYYQES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxylic acid
• IUPAC传统名: 2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxylic acid
• 别名: 2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8448212
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17505658
• LogD (pH = 7.4): -1.4158311
• Log P: 0.81876826
• 摩尔折射率: 67.9757 cm^3
• 极化性: 27.380138 Å^3
• 极化表面积: 85.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.14
• 极化表面积: 85.45 Å^2
• 可自由旋转的化学键: 4