2-[4-(dimethyl-1,2-oxazol-4-yl)-6-methylpyrimidin-2-yl]phenol

• ChemBase编号: 325707
• 分子式: C16H15N3O2
• 平均质量: 281.3092
• 单一同位素质量: 281.11642674
• SMILES: c1(nc(c2c(onc2C)C)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1nc(nc(c1)c1c(C)noc1C)c1ccccc1O
• InChI: InChI=1S/C16H15N3O2/c1-9-8-13(15-10(2)19-21-11(15)3)18-16(17-9)12-6-4-5-7-14(12)20/h4-8,20H,1-3H3
• InChIKey: WZZGDAJZIWQDDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethyl-1,2-oxazol-4-yl)-6-methylpyrimidin-2-yl]phenol
• IUPAC传统名: 2-[4-(dimethyl-1,2-oxazol-4-yl)-6-methylpyrimidin-2-yl]phenol
• 别名: 2-[4-(3,5-dimethyl-4-isoxazolyl)-6-methyl-2-pyrimidinyl]phenol

理论计算性质

JChem

• Acid pKa: 7.3070893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1771274
• LogD (pH = 7.4): 2.8362894
• Log P: 3.183867
• 摩尔折射率: 90.6532 cm^3
• 极化性: 31.663054 Å^3
• 极化表面积: 72.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.01
• 极化表面积: 72.04 Å^2
• 可自由旋转的化学键: 2