2-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-N-(pyridin-3-yl)acetamide

• ChemBase编号: 758158
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(noc(c1)C)C(=O)N1CCN(CC(=O)Nc2cnccc2)CC1
• Canonical SMILES: O=C(Nc1cccnc1)CN1CCN(CC1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C16H19N5O3/c1-12-9-14(19-24-12)16(23)21-7-5-20(6-8-21)11-15(22)18-13-3-2-4-17-10-13/h2-4,9-10H,5-8,11H2,1H3,(H,18,22)
• InChIKey: RIDCHYQVBOJVPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-N-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-N-(pyridin-3-yl)acetamide
• 别名: 2-{4-[(5-methylisoxazol-3-yl)carbonyl]piperazin-1-yl}-N-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.199194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31337982
• LogD (pH = 7.4): -0.2381124
• Log P: -0.23707235
• 摩尔折射率: 89.4046 cm^3
• 极化性: 32.732258 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.42
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4