6-methyl-1-{2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 633732
• 分子式: C14H13N5O2
• 平均质量: 283.28532
• 单一同位素质量: 283.10692468
• SMILES: c1(nc(on1)CCn1c(=O)cccc1C)c1nnccc1
• Canonical SMILES: Cc1cccc(=O)n1CCc1onc(n1)c1cccnn1
• InChI: InChI=1S/C14H13N5O2/c1-10-4-2-6-13(20)19(10)9-7-12-16-14(18-21-12)11-5-3-8-15-17-11/h2-6,8H,7,9H2,1H3
• InChIKey: DLZBYKLRDLOTBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-{2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-{2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyridin-2-one
• 别名: 6-methyl-1-{2-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]ethyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.87489074
• LogD (pH = 7.4): 0.8748925
• Log P: 0.8748925
• 摩尔折射率: 90.7617 cm^3
• 极化性: 28.708002 Å^3
• 极化表面积: 85.01 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: 0.72
• LOG S: -1.88
• 极化表面积: 86.7 Å^2
• 可自由旋转的化学键: 4