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

• ChemBase编号: 789292
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NCCC1OCCCC1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ncccn1)NCCC1CCCCO1
• InChI: InChI=1S/C20H28N6O3/c27-19(21-8-5-16-4-1-2-13-28-16)17-15-29-18(24-17)14-25-9-11-26(12-10-25)20-22-6-3-7-23-20/h3,6-7,15-16H,1-2,4-5,8-14H2,(H,21,27)
• InChIKey: RJUDWGOIHKLVOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.245522
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6354697
• LogD (pH = 7.4): 0.80386436
• Log P: 0.80649996
• 摩尔折射率: 109.1202 cm^3
• 极化性: 41.010292 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: 0.41
• LOG S: -3.59
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 7