1-methyl-4-({5-[3-(2-methylpropyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)piperidine

• ChemBase编号: 339208
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(c2cc(no2)CC(C)C)nc(no1)CC1CCN(CC1)C
• Canonical SMILES: CC(Cc1noc(c1)c1onc(n1)CC1CCN(CC1)C)C
• InChI: InChI=1S/C16H24N4O2/c1-11(2)8-13-10-14(21-18-13)16-17-15(19-22-16)9-12-4-6-20(3)7-5-12/h10-12H,4-9H2,1-3H3
• InChIKey: QXCWFTJVDMYPIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({5-[3-(2-methylpropyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• IUPAC传统名: 1-methyl-4-({5-[3-(2-methylpropyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• 别名: 4-{[5-(3-isobutyl-5-isoxazolyl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.27774695
• LogD (pH = 7.4): 1.4324747
• Log P: 2.8893754
• 摩尔折射率: 96.389 cm^3
• 极化性: 32.633717 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.43
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5