2-{4-[6-amino-5-cyano-4-(3-ethyl-1,2-oxazol-5-yl)pyridin-2-yl]phenoxy}acetic acid

• ChemBase编号: 616073
• 分子式: C19H16N4O4
• 平均质量: 364.35474
• 单一同位素质量: 364.11715501
• SMILES: c1(c(c2onc(c2)CC)cc(nc1N)c1ccc(OCC(=O)O)cc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1onc(c1)CC)c1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C19H16N4O4/c1-2-12-7-17(27-23-12)14-8-16(22-19(21)15(14)9-20)11-3-5-13(6-4-11)26-10-18(24)25/h3-8H,2,10H2,1H3,(H2,21,22)(H,24,25)
• InChIKey: KPLWXYHPKTZNCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-amino-5-cyano-4-(3-ethyl-1,2-oxazol-5-yl)pyridin-2-yl]phenoxy}acetic acid
• IUPAC传统名: 4-[6-amino-5-cyano-4-(3-ethyl-1,2-oxazol-5-yl)pyridin-2-yl]phenoxyacetic acid
• 别名: {4-[6-amino-5-cyano-4-(3-ethylisoxazol-5-yl)pyridin-2-yl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.547884
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5453295
• LogD (pH = 7.4): -0.86736095
• Log P: 2.4942667
• 摩尔折射率: 97.6227 cm^3
• 极化性: 38.76659 Å^3
• 极化表面积: 135.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.99
• 极化表面积: 135.26 Å^2
• 可自由旋转的化学键: 6