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

• ChemBase编号: 793599
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)c1nc(no1)c1nnc(cc1)C
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C16H17N5O2/c1-5-13-9(2)8-11(16(22)21(13)4)15-17-14(20-23-15)12-7-6-10(3)18-19-12/h6-8H,5H2,1-4H3
• InChIKey: WPMHEXOFHHOTCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-1,5-dimethyl-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-1,5-dimethyl-3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-one
• 别名: 6-ethyl-1,5-dimethyl-3-[3-(6-methyl-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): 1.8981838
• LogD (pH = 7.4): 1.8982009
• Log P: 1.8982011
• 摩尔折射率: 99.4495 cm^3
• 极化性: 32.375534 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: 1.95
• LOG S: -3.14
• 极化表面积: 86.7 Å^2
• 可自由旋转的化学键: 3