4-{[5-(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine

• ChemBase编号: 449648
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(nc(no1)CC1CCN(CC1)CCC)C1(ON=C(C1)C)C
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)C1(C)ON=C(C1)C
• InChI: InChI=1S/C16H26N4O2/c1-4-7-20-8-5-13(6-9-20)10-14-17-15(21-19-14)16(3)11-12(2)18-22-16/h13H,4-11H2,1-3H3
• InChIKey: QWEBEQYPOKBHSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine
• IUPAC传统名: 4-{[5-(3,5-dimethyl-4H-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine
• 别名: 4-{[5-(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.65510535
• LogD (pH = 7.4): 0.8019679
• Log P: 2.8097153
• 摩尔折射率: 85.8518 cm^3
• 极化性: 32.64296 Å^3
• 极化表面积: 63.75 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: 2.88
• LOG S: -3.89
• 极化表面积: 63.75 Å^2
• 可自由旋转的化学键: 5