3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 860355
• 分子式: C14H12N4O3
• 平均质量: 284.27008
• 单一同位素质量: 284.09094026
• SMILES: c1(c(=O)n2c(nc1)cccc2)c1nc(no1)C1COCC1
• Canonical SMILES: O=c1c(cnc2n1cccc2)c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H12N4O3/c19-14-10(7-15-11-3-1-2-5-18(11)14)13-16-12(17-21-13)9-4-6-20-8-9/h1-3,5,7,9H,4,6,8H2
• InChIKey: NUZGYPMXVZERNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5443335
• LogD (pH = 7.4): 1.5443335
• Log P: 1.5443335
• 摩尔折射率: 76.0946 cm^3
• 极化性: 27.336014 Å^3
• 极化表面积: 80.82 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: 6
• 质子供体: 0
• Log P: -0.16
• LOG S: -2.45
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 2