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

• ChemBase编号: 492245
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1c(c(n(c1)CCOc1nonc1C)C1COCC1)c1ccccc1
• Canonical SMILES: Cc1nonc1OCCn1cnc(c1C1COCC1)c1ccccc1
• InChI: InChI=1S/C18H20N4O3/c1-13-18(21-25-20-13)24-10-8-22-12-19-16(14-5-3-2-4-6-14)17(22)15-7-9-23-11-15/h2-6,12,15H,7-11H2,1H3
• InChIKey: QESSJABTPRBEHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4770997
• LogD (pH = 7.4): 1.919682
• Log P: 1.9317784
• 摩尔折射率: 93.4963 cm^3
• 极化性: 36.096745 Å^3
• 极化表面积: 75.2 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: 6
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.94
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6