5-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}pyridine-2-carboxylic acid

• ChemBase编号: 353782
• 分子式: C19H18N2O5
• 平均质量: 354.35662
• 单一同位素质量: 354.12157169
• SMILES: c1(nc(c(o1)C)COc1cnc(C(=O)O)cc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1oc(c(n1)COc1ccc(nc1)C(=O)O)C
• InChI: InChI=1S/C19H18N2O5/c1-3-24-17-7-5-4-6-14(17)18-21-16(12(2)26-18)11-25-13-8-9-15(19(22)23)20-10-13/h4-10H,3,11H2,1-2H3,(H,22,23)
• InChIKey: KJJXCCDIQYZNER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}pyridine-2-carboxylic acid
• IUPAC传统名: 5-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}pyridine-2-carboxylic acid
• 别名: 5-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1856138
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0932754
• LogD (pH = 7.4): -0.4194897
• Log P: 1.8030636
• 摩尔折射率: 103.5114 cm^3
• 极化性: 36.28321 Å^3
• 极化表面积: 94.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.28
• 极化表面积: 94.68 Å^2
• 可自由旋转的化学键: 7