4-(2-fluoro-4-methylphenyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidine

• ChemBase编号: 733065
• 分子式: C14H12FN3O
• 平均质量: 257.2629832
• 单一同位素质量: 257.09644024
• SMILES: c12c(c(c3c(cc(cc3)C)F)nc(n1)C)c(no2)C
• Canonical SMILES: Cc1ccc(c(c1)F)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C14H12FN3O/c1-7-4-5-10(11(15)6-7)13-12-8(2)18-19-14(12)17-9(3)16-13/h4-6H,1-3H3
• InChIKey: OWWOLUXSGIMFOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-4-methylphenyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidine
• IUPAC传统名: 4-(2-fluoro-4-methylphenyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidine
• 别名: 4-(2-fluoro-4-methylphenyl)-3,6-dimethylisoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.358699
• LogD (pH = 7.4): 3.3587005
• Log P: 3.3587005
• 摩尔折射率: 69.6823 cm^3
• 极化性: 27.287739 Å^3
• 极化表面积: 51.81 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: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.31
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 1