5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridine-2,4-diol

• ChemBase编号: 489300
• 分子式: C18H16N4O4
• 平均质量: 352.34404
• 单一同位素质量: 352.11715501
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2c(cc(nc2)O)O)CCC1
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H16N4O4/c23-14-9-15(24)19-10-12(14)18(25)22-8-4-7-13(22)17-20-16(21-26-17)11-5-2-1-3-6-11/h1-3,5-6,9-10,13H,4,7-8H2,(H2,19,23,24)
• InChIKey: GYYUHCWQWVSLJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridine-2,4-diol
• IUPAC传统名: 5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridine-2,4-diol
• 别名: 5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-2,4-pyridinediol

理论计算性质

JChem

• Acid pKa: 8.795595
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3233256
• LogD (pH = 7.4): 3.3069925
• Log P: 3.3235412
• 摩尔折射率: 104.3013 cm^3
• 极化性: 35.14708 Å^3
• 极化表面积: 112.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.93
• LOG S: -2.29
• 极化表面积: 112.58 Å^2
• 可自由旋转的化学键: 3