1-{3,5-dimethyl-4-[3-(4-methylpyridin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 825114
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(c2nc(no2)c2c(ccnc2)C)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: Cc1[nH]c(c(c1c1onc(n1)c1cnccc1C)C)C(=O)C
• InChI: InChI=1S/C16H16N4O2/c1-8-5-6-17-7-12(8)15-19-16(22-20-15)13-9(2)14(11(4)21)18-10(13)3/h5-7,18H,1-4H3
• InChIKey: WQDKJDDZGKPMPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-dimethyl-4-[3-(4-methylpyridin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-4-[3-(4-methylpyridin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-2-yl}ethanone
• 别名: 1-{3,5-dimethyl-4-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-2-yl}ethanone

理论计算性质

JChem

• Acid pKa: 11.57923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4403567
• LogD (pH = 7.4): 2.4928834
• Log P: 2.4936311
• 摩尔折射率: 105.3011 cm^3
• 极化性: 31.847692 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.62
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 3