1-[3-(benzyloxy)azetidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase编号: 341410
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1c(noc1CCC(=O)N1CC(C1)OCc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CC(C1)OCc1ccccc1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c25-20(24-13-18(14-24)26-15-16-7-3-1-4-8-16)12-11-19-22-21(23-27-19)17-9-5-2-6-10-17/h1-10,18H,11-15H2
• InChIKey: GDYRKSKLZUGLSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(benzyloxy)azetidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(benzyloxy)azetidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: 5-{3-[3-(benzyloxy)-1-azetidinyl]-3-oxopropyl}-3-phenyl-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): 3.3254364
• LogD (pH = 7.4): 3.3254364
• Log P: 3.3254364
• 摩尔折射率: 112.3921 cm^3
• 极化性: 39.36594 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.98
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7