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

• ChemBase编号: 721247
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: n1c(C2ON=C(C2)C(C)C)onc1c1c(C)cccc1
• Canonical SMILES: CC(C1=NOC(C1)c1onc(n1)c1ccccc1C)C
• InChI: InChI=1S/C15H17N3O2/c1-9(2)12-8-13(19-17-12)15-16-14(18-20-15)11-7-5-4-6-10(11)3/h4-7,9,13H,8H2,1-3H3
• InChIKey: FAUVAIQLIFMQHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-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-(2-methylphenyl)-1,2,4-oxadiazole
• 别名: 5-(3-isopropyl-4,5-dihydro-5-isoxazolyl)-3-(2-methylphenyl)-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): 4.596269
• LogD (pH = 7.4): 4.6106772
• Log P: 4.610864
• 摩尔折射率: 86.5938 cm^3
• 极化性: 29.216238 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: 2.4
• LOG S: -3.23
• 极化表面积: 60.51 Å^2
• 可自由旋转的化学键: 3