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

• ChemBase编号: 720874
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(nc(on1)CC1CN(C(C)C)CCO1)c1nnccc1
• Canonical SMILES: CC(N1CCOC(C1)Cc1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C14H19N5O2/c1-10(2)19-6-7-20-11(9-19)8-13-16-14(18-21-13)12-4-3-5-15-17-12/h3-5,10-11H,6-9H2,1-2H3
• InChIKey: IBHIHWYBZGDSLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.543743
• LogD (pH = 7.4): 0.83346534
• Log P: 0.98424697
• 摩尔折射率: 89.9008 cm^3
• 极化性: 30.115877 Å^3
• 极化表面积: 77.17 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: 7
• 质子供体: 0
• Log P: 0.76
• LOG S: -0.95
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 4