3-[(3-propyl-1,2-oxazol-5-yl)methyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 642623
• 分子式: C13H13N3O2S
• 平均质量: 275.32622
• 单一同位素质量: 275.07284767
• SMILES: c12c(=O)n(cnc1ccs2)Cc1onc(c1)CCC
• Canonical SMILES: CCCc1noc(c1)Cn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C13H13N3O2S/c1-2-3-9-6-10(18-15-9)7-16-8-14-11-4-5-19-12(11)13(16)17/h4-6,8H,2-3,7H2,1H3
• InChIKey: VQKBKTYNSOVOKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-propyl-1,2-oxazol-5-yl)methyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-[(3-propyl-1,2-oxazol-5-yl)methyl]thieno[3,2-d]pyrimidin-4-one
• 别名: 3-[(3-propylisoxazol-5-yl)methyl]thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1467083
• LogD (pH = 7.4): 2.1467924
• Log P: 2.1467936
• 摩尔折射率: 74.4375 cm^3
• 极化性: 26.596575 Å^3
• 极化表面积: 58.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.59
• 极化表面积: 60.92 Å^2
• 可自由旋转的化学键: 4