1-{2-methyl-5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}imidazolidin-2-one

• ChemBase编号: 696902
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: n1c(noc1c1cc(N2C(=O)NCC2)c(cc1)C)c1nnc(cc1)C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C17H16N6O2/c1-10-3-5-12(9-14(10)23-8-7-18-17(23)24)16-19-15(22-25-16)13-6-4-11(2)20-21-13/h3-6,9H,7-8H2,1-2H3,(H,18,24)
• InChIKey: KMLUHQXDDXSFOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-methyl-5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}imidazolidin-2-one
• 别名: 1-{2-methyl-5-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]phenyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.58465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8809246
• LogD (pH = 7.4): 1.8809419
• Log P: 1.880942
• 摩尔折射率: 113.7372 cm^3
• 极化性: 34.898083 Å^3
• 极化表面积: 97.04 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: 1
• Log P: 1.39
• LOG S: -2.84
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 3