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

• ChemBase编号: 405180
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ncccn1)NCc1ccccc1
• InChI: InChI=1S/C20H22N6O2/c27-19(23-13-16-5-2-1-3-6-16)17-15-28-18(24-17)14-25-9-11-26(12-10-25)20-21-7-4-8-22-20/h1-8,15H,9-14H2,(H,23,27)
• InChIKey: KCBMVWZNNMOSOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.217924
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.436921
• LogD (pH = 7.4): 1.6052215
• Log P: 1.6078557
• 摩尔折射率: 106.0117 cm^3
• 极化性: 39.547977 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.06
• LOG S: -3.64
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 6