4-(2-methyl-1H-imidazol-1-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one

• ChemBase编号: 314213
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)CCCn2c(ncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)CCCn1ccnc1C
• InChI: InChI=1S/C20H23N5O2/c1-15-21-11-14-24(15)12-6-10-18(26)25-13-5-9-17(25)20-22-19(23-27-20)16-7-3-2-4-8-16/h2-4,7-8,11,14,17H,5-6,9-10,12-13H2,1H3
• InChIKey: BDHAWAALXKDMGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
• 别名: 5-{1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2-pyrrolidinyl}-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): 1.4451748
• LogD (pH = 7.4): 2.2954898
• Log P: 2.547172
• 摩尔折射率: 112.7579 cm^3
• 极化性: 39.102207 Å^3
• 极化表面积: 77.05 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: 1.98
• LOG S: -3.56
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6