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

• ChemBase编号: 739930
• 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(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C18H24N4O2/c1-13(2)17-11-15(20-24-17)18(23)22-9-7-21(8-10-22)12-16-14(3)5-4-6-19-16/h4-6,11,13H,7-10,12H2,1-3H3
• InChIKey: DYDZASSGMMWPST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperazine
• IUPAC传统名: 1-(5-isopropyl-1,2-oxazole-3-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[(5-isopropylisoxazol-3-yl)carbonyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7260613
• LogD (pH = 7.4): 2.0512588
• Log P: 2.0575042
• 摩尔折射率: 93.1699 cm^3
• 极化性: 35.07336 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 0.06
• LOG S: -1.66
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4