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

• ChemBase编号: 786208
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3C)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCN(CC1)Cc1ncccc1C)C
• InChI: InChI=1S/C18H24N4O2/c1-4-16-20-14(3)17(24-16)18(23)22-10-8-21(9-11-22)12-15-13(2)6-5-7-19-15/h5-7H,4,8-12H2,1-3H3
• InChIKey: ILFSMMGNXUJLMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7380094
• LogD (pH = 7.4): 1.0315094
• Log P: 1.0369151
• 摩尔折射率: 92.2006 cm^3
• 极化性: 34.995083 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: -0.57
• LOG S: -1.12
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4