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

• ChemBase编号: 502228
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(c2nc(no2)CC2CCN(CC2)CCC)cc(no1)C(C)C
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1onc(c1)C(C)C
• InChI: InChI=1S/C17H26N4O2/c1-4-7-21-8-5-13(6-9-21)10-16-18-17(23-20-16)15-11-14(12(2)3)19-22-15/h11-13H,4-10H2,1-3H3
• InChIKey: FURCMBLFLCDPHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[3-(propan-2-yl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)-1-propylpiperidine
• IUPAC传统名: 4-{[5-(3-isopropyl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine
• 别名: 4-{[5-(3-isopropyl-5-isoxazolyl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08498103
• LogD (pH = 7.4): 1.5323588
• Log P: 3.5408602
• 摩尔折射率: 101.0865 cm^3
• 极化性: 34.4715 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.98
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6