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

• ChemBase编号: 736829
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: c1(c2nc(no2)CC)cc(oc1)CN1CCOCC1
• Canonical SMILES: CCc1noc(n1)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C13H17N3O3/c1-2-12-14-13(19-15-12)10-7-11(18-9-10)8-16-3-5-17-6-4-16/h7,9H,2-6,8H2,1H3
• InChIKey: ZMSQLCNKSMUMPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-ethyl-1,2,4-oxadiazol-5-yl)furan-2-yl]methyl}morpholine
• IUPAC传统名: 4-{[4-(3-ethyl-1,2,4-oxadiazol-5-yl)furan-2-yl]methyl}morpholine
• 别名: 4-{[4-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-furyl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9011549
• LogD (pH = 7.4): 1.6728176
• Log P: 1.7009345
• 摩尔折射率: 81.0351 cm^3
• 极化性: 26.925373 Å^3
• 极化表面积: 64.53 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: 6
• 质子供体: 0
• Log P: 0.61
• LOG S: -0.63
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 4