3-(3-chlorophenyl)-5-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole

• ChemBase编号: 527848
• 分子式: C14H14ClN3O2
• 平均质量: 291.73286
• 单一同位素质量: 291.07745438
• SMILES: n1c(C2ON=C(C2)C(C)C)onc1c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C14H14ClN3O2/c1-8(2)11-7-12(19-17-11)14-16-13(18-20-14)9-4-3-5-10(15)6-9/h3-6,8,12H,7H2,1-2H3
• InChIKey: VBESPLKHOZTUQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-5-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(3-chlorophenyl)-5-(3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)-1,2,4-oxadiazole
• 别名: 3-(3-chlorophenyl)-5-(3-isopropyl-4,5-dihydro-5-isoxazolyl)-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): 4.6719313
• LogD (pH = 7.4): 4.675204
• Log P: 4.6752453
• 摩尔折射率: 86.3574 cm^3
• 极化性: 29.349438 Å^3
• 极化表面积: 60.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.82
• 极化表面积: 60.51 Å^2
• 可自由旋转的化学键: 3