2-amino-4-(3-ethyl-1,2-oxazol-5-yl)-6-(4-hydroxyphenyl)-5-methylpyridine-3-carbonitrile

• ChemBase编号: 495528
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: c1(c2c(c(nc(c2C)c2ccc(cc2)O)N)C#N)onc(c1)CC
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1onc(c1)CC)C)c1ccc(cc1)O
• InChI: InChI=1S/C18H16N4O2/c1-3-12-8-15(24-22-12)16-10(2)17(21-18(20)14(16)9-19)11-4-6-13(23)7-5-11/h4-8,23H,3H2,1-2H3,(H2,20,21)
• InChIKey: VBRQXSXLYQQUIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-ethyl-1,2-oxazol-5-yl)-6-(4-hydroxyphenyl)-5-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-ethyl-1,2-oxazol-5-yl)-6-(4-hydroxyphenyl)-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-4-(3-ethylisoxazol-5-yl)-6-(4-hydroxyphenyl)-5-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.009352
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3836036
• LogD (pH = 7.4): 3.3733287
• Log P: 3.3838108
• 摩尔折射率: 92.097 cm^3
• 极化性: 36.27989 Å^3
• 极化表面积: 108.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.05
• 极化表面积: 108.96 Å^2
• 可自由旋转的化学键: 3