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

• ChemBase编号: 509849
• 分子式: C17H15N5OS
• 平均质量: 337.3989
• 单一同位素质量: 337.09973113
• SMILES: c1(nc(cs1)c1ccccc1)c1n(Cc2nc(on2)CC)ccn1
• Canonical SMILES: CCc1onc(n1)Cn1ccnc1c1scc(n1)c1ccccc1
• InChI: InChI=1S/C17H15N5OS/c1-2-15-20-14(21-23-15)10-22-9-8-18-16(22)17-19-13(11-24-17)12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3
• InChIKey: PJDPQDSQDZOWRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.55
• 极化表面积: 69.63 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9640849
• LogD (pH = 7.4): 3.9999876
• Log P: 4.000468
• 摩尔折射率: 112.7561 cm^3
• 极化性: 35.546337 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5