1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(5-phenyl-1,2-oxazole-3-carbonyl)piperazine

• ChemBase编号: 414526
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C18H19N5O3/c1-13-19-17(21-25-13)12-22-7-9-23(10-8-22)18(24)15-11-16(26-20-15)14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3
• InChIKey: WCKXPFNDFFQEDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(5-phenyl-1,2-oxazole-3-carbonyl)piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(5-phenyl-1,2-oxazole-3-carbonyl)piperazine
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(5-phenyl-3-isoxazolyl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6457099
• LogD (pH = 7.4): 1.6568102
• Log P: 1.6569535
• 摩尔折射率: 96.2437 cm^3
• 极化性: 36.598778 Å^3
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.21
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 4