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

• ChemBase编号: 825448
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: c1(nc(on1)CNCC1ON=C(C1)CC)c1occc1
• Canonical SMILES: CCC1=NOC(C1)CNCc1onc(n1)c1ccco1
• InChI: InChI=1S/C13H16N4O3/c1-2-9-6-10(19-16-9)7-14-8-12-15-13(17-20-12)11-4-3-5-18-11/h3-5,10,14H,2,6-8H2,1H3
• InChIKey: DOACXGOGFTWEHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amine
• IUPAC传统名: [(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amine
• 别名: 1-(3-ethyl-4,5-dihydroisoxazol-5-yl)-N-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0112078
• LogD (pH = 7.4): 2.0498347
• Log P: 2.1089022
• 摩尔折射率: 82.0183 cm^3
• 极化性: 27.75406 Å^3
• 极化表面积: 85.68 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: 7
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.17
• 极化表面积: 85.68 Å^2
• 可自由旋转的化学键: 6