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

• ChemBase编号: 724893
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(nc(on1)CCCC(=O)N1C(c2c(C)cccc2)CCC1)c1occc1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C21H23N3O3/c1-15-7-2-3-8-16(15)17-9-5-13-24(17)20(25)12-4-11-19-22-21(23-27-19)18-10-6-14-26-18/h2-3,6-8,10,14,17H,4-5,9,11-13H2,1H3
• InChIKey: WCGQFGZTHYVKOE-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-[2-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
• IUPAC传统名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[2-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
• 别名: 3-(2-furyl)-5-{4-[2-(2-methylphenyl)pyrrolidin-1-yl]-4-oxobutyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9687433
• LogD (pH = 7.4): 3.9687433
• Log P: 3.9687433
• 摩尔折射率: 112.8917 cm^3
• 极化性: 39.169918 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.01
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 6