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

• ChemBase编号: 611507
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ncccn1)NCCCc1ccccc1
• InChI: InChI=1S/C22H26N6O2/c29-21(23-9-4-8-18-6-2-1-3-7-18)19-17-30-20(26-19)16-27-12-14-28(15-13-27)22-24-10-5-11-25-22/h1-3,5-7,10-11,17H,4,8-9,12-16H2,(H,23,29)
• InChIKey: MEGALUDWURJGHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.246631
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.170054
• LogD (pH = 7.4): 2.33845
• Log P: 2.3410854
• 摩尔折射率: 115.3677 cm^3
• 极化性: 43.225243 Å^3
• 极化表面积: 87.39 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: 6
• 质子供体: 1
• Log P: 1.57
• LOG S: -4.52
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 8