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

• ChemBase编号: 477647
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1c(C2ON=C(C2)C(C)C)onc1C(c1ccccc1)C
• Canonical SMILES: CC(C1=NOC(C1)c1onc(n1)C(c1ccccc1)C)C
• InChI: InChI=1S/C16H19N3O2/c1-10(2)13-9-14(20-18-13)16-17-15(19-21-16)11(3)12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3
• InChIKey: MPJYGMSIEBQEGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-phenylethyl)-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-(1-phenylethyl)-1,2,4-oxadiazole
• 别名: 5-(3-isopropyl-4,5-dihydro-5-isoxazolyl)-3-(1-phenylethyl)-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): 4.6030893
• LogD (pH = 7.4): 4.6104026
• Log P: 4.6104965
• 摩尔折射率: 80.0623 cm^3
• 极化性: 30.373728 Å^3
• 极化表面积: 60.51 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: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.28
• 极化表面积: 60.51 Å^2
• 可自由旋转的化学键: 4