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

• ChemBase编号: 629539
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: n1c(C2ON=C(C2)C(C)C)onc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C15H17N3O3/c1-9(2)12-8-13(20-17-12)15-16-14(18-21-15)10-4-6-11(19-3)7-5-10/h4-7,9,13H,8H2,1-3H3
• InChIKey: ODUKJURMYSDBHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-5-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole
• IUPAC传统名: 5-(3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
• 别名: 5-(3-isopropyl-4,5-dihydro-5-isoxazolyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9093049
• LogD (pH = 7.4): 3.9149015
• Log P: 3.9149733
• 摩尔折射率: 88.0158 cm^3
• 极化性: 29.981632 Å^3
• 极化表面积: 69.74 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: 6
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.21
• 极化表面积: 69.74 Å^2
• 可自由旋转的化学键: 4