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

• ChemBase编号: 502469
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(C(=O)NCc2c(N3CCN(CC3)C)nccc2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)NCc1cccnc1N1CCN(CC1)C)C
• InChI: InChI=1S/C18H25N5O2/c1-4-15-16(13(2)25-21-15)18(24)20-12-14-6-5-7-19-17(14)23-10-8-22(3)9-11-23/h5-7H,4,8-12H2,1-3H3,(H,20,24)
• InChIKey: KQVWHPZNTLMNSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.245255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49546653
• LogD (pH = 7.4): 1.1908433
• Log P: 1.4999965
• 摩尔折射率: 99.0911 cm^3
• 极化性: 36.215847 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: 0.27
• LOG S: -3.6
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4