1-phenyl-4-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)piperazin-2-one

• ChemBase编号: 367396
• 分子式: C23H25N7O3
• 平均质量: 447.4897
• 单一同位素质量: 447.2018877
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ncccn1)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C23H25N7O3/c31-21-16-29(13-14-30(21)18-5-2-1-3-6-18)22(32)19-17-33-20(26-19)15-27-9-11-28(12-10-27)23-24-7-4-8-25-23/h1-8,17H,9-16H2
• InChIKey: ORQXYIJORPESER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)piperazin-2-one
• IUPAC传统名: 1-phenyl-4-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)piperazin-2-one
• 别名: 1-phenyl-4-[(2-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,3-oxazol-4-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.289997
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.5416053
• LogD (pH = 7.4): 0.7092687
• Log P: 0.711885
• 摩尔折射率: 121.8046 cm^3
• 极化性: 45.577797 Å^3
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.63
• LOG S: -1.81
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 5