5-[(2-ethyl-1H-imidazol-1-yl)methyl]-3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazole

• ChemBase编号: 449684
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c1(nc(on1)Cn1c(ncc1)CC)C1(c2ccc(cc2)F)COCC1
• Canonical SMILES: CCc1nccn1Cc1onc(n1)C1(COCC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H19FN4O2/c1-2-15-20-8-9-23(15)11-16-21-17(22-25-16)18(7-10-24-12-18)13-3-5-14(19)6-4-13/h3-6,8-9H,2,7,10-12H2,1H3
• InChIKey: QTJONPJMYHAFLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-ethyl-1H-imidazol-1-yl)methyl]-3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazole
• IUPAC传统名: 5-[(2-ethylimidazol-1-yl)methyl]-3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazole
• 别名: 5-[(2-ethyl-1H-imidazol-1-yl)methyl]-3-[3-(4-fluorophenyl)tetrahydrofuran-3-yl]-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): 1.9932451
• LogD (pH = 7.4): 2.8773792
• Log P: 3.0584817
• 摩尔折射率: 101.4597 cm^3
• 极化性: 33.77665 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.22
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5