3-ethyl-5-{3-[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]phenyl}-1,2,4-oxadiazole

• ChemBase编号: 413686
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(c2n(c3cc(c4nc(no4)CC)ccc3)ccn2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)c1nccn1c1cccc(c1)c1onc(n1)CC
• InChI: InChI=1S/C18H17N5O2/c1-3-13-11-15(24-21-13)17-19-8-9-23(17)14-7-5-6-12(10-14)18-20-16(4-2)22-25-18/h5-11H,3-4H2,1-2H3
• InChIKey: FHPKBWLWCWZSKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-{3-[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]phenyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-ethyl-5-{3-[2-(3-ethyl-1,2-oxazol-5-yl)imidazol-1-yl]phenyl}-1,2,4-oxadiazole
• 别名: 3-ethyl-5-{3-[2-(3-ethylisoxazol-5-yl)-1H-imidazol-1-yl]phenyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9550292
• LogD (pH = 7.4): 3.9767754
• Log P: 3.9770608
• 摩尔折射率: 124.6149 cm^3
• 极化性: 36.274464 Å^3
• 极化表面积: 82.77 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: 0
• Log P: 3.35
• LOG S: -4.51
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 5