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

• ChemBase编号: 599376
• 分子式: C13H13N5O2
• 平均质量: 271.27462
• 单一同位素质量: 271.10692468
• SMILES: o1c(nnc1CC)NCc1cc(no1)c1cnccc1
• Canonical SMILES: CCc1nnc(o1)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C13H13N5O2/c1-2-12-16-17-13(19-12)15-8-10-6-11(18-20-10)9-4-3-5-14-7-9/h3-7H,2,8H2,1H3,(H,15,17)
• InChIKey: XKWLMNKGZHLBPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.506077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7436812
• LogD (pH = 7.4): 0.7563118
• Log P: 0.75973713
• 摩尔折射率: 74.2577 cm^3
• 极化性: 27.674086 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.07
• LOG S: -1.54
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5