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

• ChemBase编号: 771280
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)Cn2cncc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C17H17N5O2/c23-15(11-21-10-8-18-12-21)22-9-4-7-14(22)17-19-16(20-24-17)13-5-2-1-3-6-13/h1-3,5-6,8,10,12,14H,4,7,9,11H2
• InChIKey: ZYGPTSFUUGWIPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(imidazol-1-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
• 别名: 5-[1-(1H-imidazol-1-ylacetyl)-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): 1.2065934
• LogD (pH = 7.4): 1.7785361
• Log P: 1.8442259
• 摩尔折射率: 98.8628 cm^3
• 极化性: 33.66362 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.99
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4