1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide

• ChemBase编号: 793761
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: N1(C(C(=O)Nc2cnc(cc2)C)CNCC1)C(=O)Cc1onc(c1)C
• Canonical SMILES: Cc1ccc(cn1)NC(=O)C1CNCCN1C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C17H21N5O3/c1-11-3-4-13(9-19-11)20-17(24)15-10-18-5-6-22(15)16(23)8-14-7-12(2)21-25-14/h3-4,7,9,15,18H,5-6,8,10H2,1-2H3,(H,20,24)
• InChIKey: IMVIRNRBAKOTLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• IUPAC传统名: 1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• 别名: 1-[(3-methyl-5-isoxazolyl)acetyl]-N-(6-methyl-3-pyridinyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.28318
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5162866
• LogD (pH = 7.4): -0.9988194
• Log P: -0.8306688
• 摩尔折射率: 92.1894 cm^3
• 极化性: 34.68345 Å^3
• 极化表面积: 100.36 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: 2
• Log P: 0.03
• LOG S: -3.04
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 4