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

• ChemBase编号: 635197
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)CCn2nnnc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)CCn1cnnn1
• InChI: InChI=1S/C16H17N7O2/c24-14(8-10-22-11-17-20-21-22)23-9-4-7-13(23)16-18-15(19-25-16)12-5-2-1-3-6-12/h1-3,5-6,11,13H,4,7-10H2
• InChIKey: SMQJNYZGZKDYQU-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-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 1-{3-oxo-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]propyl}-1H-tetrazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2988999
• LogD (pH = 7.4): 1.2989001
• Log P: 1.2989001
• 摩尔折射率: 113.1873 cm^3
• 极化性: 33.803455 Å^3
• 极化表面积: 102.83 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: 7
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.79
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 5