1-(4-{[3-(pyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)-1H-1,2,4-triazole

• ChemBase编号: 550724
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1cncn1)N1CCCC1
• InChI: InChI=1S/C17H17N5O3/c23-17(21-7-1-2-8-21)16-9-15(25-20-16)10-24-14-5-3-13(4-6-14)22-12-18-11-19-22/h3-6,9,11-12H,1-2,7-8,10H2
• InChIKey: AKEATOCBOUCREK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(pyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-{[3-(pyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)-1,2,4-triazole
• 别名: 1-(4-{[3-(1-pyrrolidinylcarbonyl)-5-isoxazolyl]methoxy}phenyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3134354
• LogD (pH = 7.4): 1.313532
• Log P: 1.3135333
• 摩尔折射率: 92.0299 cm^3
• 极化性: 34.136433 Å^3
• 极化表面积: 86.28 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: 1.12
• LOG S: -3.27
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5