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

• ChemBase编号: 637394
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CNC(=O)c1coc(n1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H24N6O2/c1-16-4-2-5-17(12-16)13-24-20(28)18-15-29-19(25-18)14-26-8-10-27(11-9-26)21-22-6-3-7-23-21/h2-7,12,15H,8-11,13-14H2,1H3,(H,24,28)
• InChIKey: XKSKLUZIIXJSHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.221236
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9503424
• LogD (pH = 7.4): 2.1186428
• Log P: 2.121277
• 摩尔折射率: 111.0529 cm^3
• 极化性: 41.309242 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: 1.56
• LOG S: -4.19
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 6