2-(dimethyl-1,2-oxazol-4-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 853336
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(CC(=O)N2CCN(c3ncccc3C)CC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)Cc1c(C)noc1C
• InChI: InChI=1S/C17H22N4O2/c1-12-5-4-6-18-17(12)21-9-7-20(8-10-21)16(22)11-15-13(2)19-23-14(15)3/h4-6H,7-11H2,1-3H3
• InChIKey: LBUMCWKNOYDDOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethanone
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-(3-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4161287
• LogD (pH = 7.4): 1.4602582
• Log P: 1.5753268
• 摩尔折射率: 89.9108 cm^3
• 极化性: 32.983337 Å^3
• 极化表面积: 62.47 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: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.31
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3