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

• ChemBase编号: 651692
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)CCn2ncnc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C17H18N6O2/c24-15(8-10-22-12-18-11-19-22)23-9-4-7-14(23)17-20-16(21-25-17)13-5-2-1-3-6-13/h1-3,5-6,11-12,14H,4,7-10H2
• InChIKey: JNRWKHQXKLRRMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 3-phenyl-5-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2-pyrrolidinyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.571805
• LogD (pH = 7.4): 1.5720487
• Log P: 1.5720519
• 摩尔折射率: 113.7882 cm^3
• 极化性: 34.634506 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.55
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5