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

• ChemBase编号: 781913
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(c(=O)n(c(cc1C)C)CC)c1nc(no1)c1nnccc1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)c1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C15H15N5O2/c1-4-20-10(3)8-9(2)12(15(20)21)14-17-13(19-22-14)11-6-5-7-16-18-11/h5-8H,4H2,1-3H3
• InChIKey: DTVUAEOMHBWJSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5540466
• LogD (pH = 7.4): 1.5540483
• Log P: 1.5540483
• 摩尔折射率: 95.0826 cm^3
• 极化性: 30.615883 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.64
• 极化表面积: 86.7 Å^2
• 可自由旋转的化学键: 3