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

• ChemBase编号: 551673
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ncccn1)NCC1CCCO1
• InChI: InChI=1S/C18H24N6O3/c25-17(21-11-14-3-1-10-26-14)15-13-27-16(22-15)12-23-6-8-24(9-7-23)18-19-4-2-5-20-18/h2,4-5,13-14H,1,3,6-12H2,(H,21,25)
• InChIKey: QTMNTUAYOARMOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 0.13098472
• LogD (pH = 7.4): 0.29933634
• Log P: 0.30197158
• 摩尔折射率: 99.6538 cm^3
• 极化性: 37.347782 Å^3
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.213152
• 质子受体: 7
• 质子供体: 1

Provided by Chembridge

• Log P: -0.33
• LOG S: -2.94
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1