3-methyl-1-(2-methylpropyl)-4-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperazin-2-one

• ChemBase编号: 548324
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C1(=O)N(CCN(C1C)Cc1cc(no1)c1ncccc1)CC(C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1onc(c1)c1ccccn1)C
• InChI: InChI=1S/C18H24N4O2/c1-13(2)11-22-9-8-21(14(3)18(22)23)12-15-10-17(20-24-15)16-6-4-5-7-19-16/h4-7,10,13-14H,8-9,11-12H2,1-3H3
• InChIKey: VDPNSKXUCLKSCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-4-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-4-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperazin-2-one
• 别名: 1-isobutyl-3-methyl-4-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.677936
• LogD (pH = 7.4): 2.1493747
• Log P: 2.160378
• 摩尔折射率: 92.1248 cm^3
• 极化性: 36.793617 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.33
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5