3-{3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 382681
• 分子式: C18H14N4O3
• 平均质量: 334.32876
• 单一同位素质量: 334.10659033
• SMILES: c1(c(=O)n2c(nc1)cccc2)c1nc(no1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cc1noc(n1)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C18H14N4O3/c1-24-13-6-4-5-12(9-13)10-15-20-17(25-21-15)14-11-19-16-7-2-3-8-22(16)18(14)23/h2-9,11H,10H2,1H3
• InChIKey: ORPYYFVJOQAHQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-{3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-[3-(3-methoxybenzyl)-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): 3.1244142
• LogD (pH = 7.4): 3.1244142
• Log P: 3.1244142
• 摩尔折射率: 93.284 cm^3
• 极化性: 33.896446 Å^3
• 极化表面积: 80.82 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: 6
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.83
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4