4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[3-(2-methylphenoxy)azetidin-1-yl]butan-1-one

• ChemBase编号: 639831
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(nc(on1)CCCC(=O)N1CC(C1)Oc1c(C)cccc1)c1occc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1C)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C20H21N3O4/c1-14-6-2-3-7-16(14)26-15-12-23(13-15)19(24)10-4-9-18-21-20(22-27-18)17-8-5-11-25-17/h2-3,5-8,11,15H,4,9-10,12-13H2,1H3
• InChIKey: PAUOAYMMIOUNJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[3-(2-methylphenoxy)azetidin-1-yl]butan-1-one
• IUPAC传统名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[3-(2-methylphenoxy)azetidin-1-yl]butan-1-one
• 别名: 3-(2-furyl)-5-{4-[3-(2-methylphenoxy)-1-azetidinyl]-4-oxobutyl}-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): 3.2929468
• LogD (pH = 7.4): 3.2929468
• Log P: 3.2929468
• 摩尔折射率: 109.3213 cm^3
• 极化性: 38.03127 Å^3
• 极化表面积: 81.6 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: 6
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.31
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 7