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

• ChemBase编号: 439704
• 分子式: C15H13N3O
• 平均质量: 251.28322
• 单一同位素质量: 251.10586205
• SMILES: c12c(c(nc(n1)C)/C=C/c1ccccc1)c(no2)C
• Canonical SMILES: Cc1nc(/C=C/c2ccccc2)c2c(n1)onc2C
• InChI: InChI=1S/C15H13N3O/c1-10-14-13(9-8-12-6-4-3-5-7-12)16-11(2)17-15(14)19-18-10/h3-9H,1-2H3/b9-8+
• InChIKey: WVDNZUCDCVCBJB-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-4-[(E)-2-phenylethenyl]-[1,2]oxazolo[5,4-d]pyrimidine
• IUPAC传统名: 3,6-dimethyl-4-[(E)-2-phenylethenyl]-[1,2]oxazolo[5,4-d]pyrimidine
• 别名: 3,6-dimethyl-4-[(E)-2-phenylvinyl]isoxazolo[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): 3.4707563
• LogD (pH = 7.4): 3.4707615
• Log P: 3.4707615
• 摩尔折射率: 74.6682 cm^3
• 极化性: 28.103941 Å^3
• 极化表面积: 51.81 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: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.17
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 2