3-methoxy-1-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 689942
• 分子式: C14H12N4O3
• 平均质量: 284.27008
• 单一同位素质量: 284.09094026
• SMILES: n1(c(=O)c(ccc1)OC)Cc1oc(nn1)c1cnccc1
• Canonical SMILES: COc1cccn(c1=O)Cc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C14H12N4O3/c1-20-11-5-3-7-18(14(11)19)9-12-16-17-13(21-12)10-4-2-6-15-8-10/h2-8H,9H2,1H3
• InChIKey: GIHWIUBSHJIBMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}pyridin-2-one
• 别名: 3-methoxy-1-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3118061
• LogD (pH = 7.4): -0.3073392
• Log P: -0.30728188
• 摩尔折射率: 87.4705 cm^3
• 极化性: 28.43945 Å^3
• 极化表面积: 81.35 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: -0.6
• LOG S: -2.07
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 4