4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}butan-1-one

• ChemBase编号: 405907
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(nc(on1)CCCC(=O)N1C(c2n(ccc2)CC1)C)c1occc1
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H20N4O3/c1-13-14-5-3-9-21(14)10-11-22(13)17(23)8-2-7-16-19-18(20-25-16)15-6-4-12-24-15/h3-6,9,12-13H,2,7-8,10-11H2,1H3
• InChIKey: CSNBSVQYGKVHNS-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-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}butan-1-one
• IUPAC传统名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}butan-1-one
• 别名: 2-{4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]butanoyl}-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4052372
• LogD (pH = 7.4): 2.4052372
• Log P: 2.4052372
• 摩尔折射率: 102.6221 cm^3
• 极化性: 35.135746 Å^3
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.39
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 5