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

• ChemBase编号: 608801
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2noc(c2)C(C)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C(C)C)c1noc(c1)C(C)C
• InChI: InChI=1S/C17H24N4O3/c1-10(2)14-9-12(19-23-14)17(22)21-8-6-5-7-13(21)16-18-15(11(3)4)20-24-16/h9-11,13H,5-8H2,1-4H3
• InChIKey: GKCVNNDGKXXTRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4833202
• LogD (pH = 7.4): 3.4833202
• Log P: 3.4833202
• 摩尔折射率: 90.4139 cm^3
• 极化性: 33.30808 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.17
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4