4-[6-amino-5-cyano-4-(3-ethyl-1,2-oxazol-5-yl)pyridin-2-yl]benzoic acid

• ChemBase编号: 688851
• 分子式: C18H14N4O3
• 平均质量: 334.32876
• 单一同位素质量: 334.10659033
• SMILES: c1(c(c2onc(c2)CC)cc(nc1N)c1ccc(C(=O)O)cc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1onc(c1)CC)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H14N4O3/c1-2-12-7-16(25-22-12)13-8-15(21-17(20)14(13)9-19)10-3-5-11(6-4-10)18(23)24/h3-8H,2H2,1H3,(H2,20,21)(H,23,24)
• InChIKey: PRJMATIGLZXRPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9318366
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2555119
• LogD (pH = 7.4): -0.3658561
• Log P: 2.8315377
• 摩尔折射率: 92.3311 cm^3
• 极化性: 36.223663 Å^3
• 极化表面积: 126.03 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: 2
• Log P: 3.4
• LOG S: -4.81
• 极化表面积: 126.03 Å^2
• 可自由旋转的化学键: 4