2-(3-methyl-1,2-oxazol-5-yl)-1-[4-(pyrazin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 711866
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: C(=O)(N1CCN(c2nccnc2)CC1)Cc1onc(c1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnccn1)Cc1onc(c1)C
• InChI: InChI=1S/C14H17N5O2/c1-11-8-12(21-17-11)9-14(20)19-6-4-18(5-7-19)13-10-15-2-3-16-13/h2-3,8,10H,4-7,9H2,1H3
• InChIKey: SBTLBJNETTZTRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[4-(pyrazin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[4-(pyrazin-2-yl)piperazin-1-yl]ethanone
• 别名: 2-{4-[(3-methylisoxazol-5-yl)acetyl]piperazin-1-yl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.43543974
• LogD (pH = 7.4): -0.43532863
• Log P: -0.43532723
• 摩尔折射率: 77.4405 cm^3
• 极化性: 28.604136 Å^3
• 极化表面积: 75.36 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: 0
• Log P: -0.53
• LOG S: -2.15
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3