4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}benzonitrile

• ChemBase编号: 788546
• 分子式: C14H10N4O
• 平均质量: 250.2554
• 单一同位素质量: 250.08546096
• SMILES: c12c(c(nc(n1)C)c1ccc(C#N)cc1)c(no2)C
• Canonical SMILES: N#Cc1ccc(cc1)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C14H10N4O/c1-8-12-13(11-5-3-10(7-15)4-6-11)16-9(2)17-14(12)19-18-8/h3-6H,1-2H3
• InChIKey: RWSSZTWJRUYZNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}benzonitrile
• IUPAC传统名: 4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}benzonitrile
• 别名: 4-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5655327
• LogD (pH = 7.4): 2.565536
• Log P: 2.5655363
• 摩尔折射率: 70.1463 cm^3
• 极化性: 27.703362 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.12
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 1