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

• ChemBase编号: 377626
• 分子式: C21H24N6O3
• 平均质量: 408.45366
• 单一同位素质量: 408.19098866
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1coc(n1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H24N6O3/c1-29-17-5-3-16(4-6-17)13-24-20(28)18-15-30-19(25-18)14-26-9-11-27(12-10-26)21-22-7-2-8-23-21/h2-8,15H,9-14H2,1H3,(H,24,28)
• InChIKey: TVKAHIMYGBVILU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.236906
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2792498
• LogD (pH = 7.4): 1.4475504
• Log P: 1.4501845
• 摩尔折射率: 112.4749 cm^3
• 极化性: 42.083046 Å^3
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.98
• LOG S: -3.48
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 6