3-{2-[2-(3-chloro-2,6-difluorophenyl)-1H-imidazol-1-yl]ethyl}-5-cyclopropyl-1,2,4-oxadiazole

• ChemBase编号: 371566
• 分子式: C16H13ClF2N4O
• 平均质量: 350.7504264
• 单一同位素质量: 350.07459518
• SMILES: c1(c2c(c(ccc2F)Cl)F)n(ccn1)CCc1nc(on1)C1CC1
• Canonical SMILES: Fc1ccc(c(c1c1nccn1CCc1noc(n1)C1CC1)F)Cl
• InChI: InChI=1S/C16H13ClF2N4O/c17-10-3-4-11(18)13(14(10)19)15-20-6-8-23(15)7-5-12-21-16(24-22-12)9-1-2-9/h3-4,6,8-9H,1-2,5,7H2
• InChIKey: CGJSPDWVKKLLTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(3-chloro-2,6-difluorophenyl)-1H-imidazol-1-yl]ethyl}-5-cyclopropyl-1,2,4-oxadiazole
• IUPAC传统名: 3-{2-[2-(3-chloro-2,6-difluorophenyl)imidazol-1-yl]ethyl}-5-cyclopropyl-1,2,4-oxadiazole
• 别名: 3-{2-[2-(3-chloro-2,6-difluorophenyl)-1H-imidazol-1-yl]ethyl}-5-cyclopropyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8831544
• LogD (pH = 7.4): 4.089438
• Log P: 4.0929737
• 摩尔折射率: 95.5274 cm^3
• 极化性: 31.76341 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.03
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5