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

• ChemBase编号: 695135
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(nc(oc1)c1ccccc1)c1n(Cc2nc(on2)C(C)C)ccn1
• Canonical SMILES: CC(c1onc(n1)Cn1ccnc1c1coc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H17N5O2/c1-12(2)17-21-15(22-25-17)10-23-9-8-19-16(23)14-11-24-18(20-14)13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3
• InChIKey: JMQDVGVXQFQQDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(2-phenyl-1,3-oxazol-4-yl)-1H-imidazol-1-yl]methyl}-5-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-isopropyl-3-{[2-(2-phenyl-1,3-oxazol-4-yl)imidazol-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 5-isopropyl-3-{[2-(2-phenyl-1,3-oxazol-4-yl)-1H-imidazol-1-yl]methyl}-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): 3.8772922
• LogD (pH = 7.4): 3.9520392
• Log P: 3.9530947
• 摩尔折射率: 112.8316 cm^3
• 极化性: 35.591915 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: 2.21
• LOG S: -3.53
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 5