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

• ChemBase编号: 405799
• 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)NCCOc1ccccc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ncccn1)NCCOc1ccccc1
• InChI: InChI=1S/C21H24N6O3/c28-20(22-9-14-29-17-5-2-1-3-6-17)18-16-30-19(25-18)15-26-10-12-27(13-11-26)21-23-7-4-8-24-21/h1-8,16H,9-15H2,(H,22,28)
• InChIKey: DQXVKHKXZOGQID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.216633
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3564405
• LogD (pH = 7.4): 1.5247968
• Log P: 1.5274322
• 摩尔折射率: 111.9513 cm^3
• 极化性: 42.08765 Å^3
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.09
• LOG S: -3.73
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 8