5-ethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 401411
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(ncoc1CC)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CCc1ocnc1C(=O)NCc1cccnc1N1CCN(CC1)C
• InChI: InChI=1S/C17H23N5O2/c1-3-14-15(20-12-24-14)17(23)19-11-13-5-4-6-18-16(13)22-9-7-21(2)8-10-22/h4-6,12H,3,7-11H2,1-2H3,(H,19,23)
• InChIKey: GNWIYZLOFLAEPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-ethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1,3-oxazole-4-carboxamide
• 别名: 5-ethyl-N-{[2-(4-methyl-1-piperazinyl)-3-pyridinyl]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.141048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8416448
• LogD (pH = 7.4): 0.8446571
• Log P: 1.1538093
• 摩尔折射率: 93.2921 cm^3
• 极化性: 34.45829 Å^3
• 极化表面积: 74.5 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: 1
• Log P: 0.33
• LOG S: -2.45
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4