1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-4-[2-(pyridin-2-yl)ethyl]piperazine

• ChemBase编号: 477252
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCN(CCc2ncccc2)CC1
• Canonical SMILES: CC(c1onc(c1)C(=O)N1CCN(CC1)CCc1ccccn1)C
• InChI: InChI=1S/C18H24N4O2/c1-14(2)17-13-16(20-24-17)18(23)22-11-9-21(10-12-22)8-6-15-5-3-4-7-19-15/h3-5,7,13-14H,6,8-12H2,1-2H3
• InChIKey: XCVUVTHENHEAND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-4-[2-(pyridin-2-yl)ethyl]piperazine
• IUPAC传统名: 1-(5-isopropyl-1,2-oxazole-3-carbonyl)-4-[2-(pyridin-2-yl)ethyl]piperazine
• 别名: 1-[(5-isopropyl-3-isoxazolyl)carbonyl]-4-[2-(2-pyridinyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8104964
• LogD (pH = 7.4): 1.7380711
• Log P: 1.7810954
• 摩尔折射率: 92.8281 cm^3
• 极化性: 35.075645 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: 0.01
• LOG S: -1.61
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5