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

• ChemBase编号: 777596
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C15H21N5O3/c1-10(2)13-8-12(17-23-13)15(21)20-6-4-19(5-7-20)9-14-16-11(3)22-18-14/h8,10H,4-7,9H2,1-3H3
• InChIKey: BDELHMDCLBISKX-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-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperazine
• IUPAC传统名: 1-(5-isopropyl-1,2-oxazole-3-carbonyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 1-[(5-isopropyl-3-isoxazolyl)carbonyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1434397
• LogD (pH = 7.4): 1.1548587
• Log P: 1.1550063
• 摩尔折射率: 85.3753 cm^3
• 极化性: 31.184263 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: -0.42
• LOG S: -2.48
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 4