4-[1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)azetidin-3-yl]morpholine

• ChemBase编号: 740452
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: c1(oc(nn1)C(C)(C)C)N1CC(N2CCOCC2)C1
• Canonical SMILES: CC(c1nnc(o1)N1CC(C1)N1CCOCC1)(C)C
• InChI: InChI=1S/C13H22N4O2/c1-13(2,3)11-14-15-12(19-11)17-8-10(9-17)16-4-6-18-7-5-16/h10H,4-9H2,1-3H3
• InChIKey: JGOGLOGCDJFVRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)azetidin-3-yl]morpholine
• IUPAC传统名: 4-[1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)azetidin-3-yl]morpholine
• 别名: 4-[1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)azetidin-3-yl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1699086
• LogD (pH = 7.4): 1.3550135
• Log P: 1.3579668
• 摩尔折射率: 73.8234 cm^3
• 极化性: 27.553518 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.29
• LOG S: -0.79
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 3