N-methyl-N-propyl-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 765310
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)N(CCC)C
• Canonical SMILES: CCCN(C(=O)c1coc(n1)CN1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C17H24N6O2/c1-3-7-21(2)16(24)14-13-25-15(20-14)12-22-8-10-23(11-9-22)17-18-5-4-6-19-17/h4-6,13H,3,7-12H2,1-2H3
• InChIKey: JWEOORATQZYCJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-propyl-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-propyl-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-methyl-N-propyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.81583613
• LogD (pH = 7.4): 0.9837677
• Log P: 0.986389
• 摩尔折射率: 95.5684 cm^3
• 极化性: 35.503925 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.28
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6