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

• ChemBase编号: 648787
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2ncccc2O)CCC1
• Canonical SMILES: Oc1cccnc1C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H16N4O3/c23-14-9-4-10-19-15(14)18(24)22-11-5-8-13(22)17-20-16(21-25-17)12-6-2-1-3-7-12/h1-4,6-7,9-10,13,23H,5,8,11H2
• InChIKey: SYRJGCOFAFESJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5128336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3596282
• LogD (pH = 7.4): 3.1264465
• Log P: 3.3637297
• 摩尔折射率: 101.6349 cm^3
• 极化性: 34.514694 Å^3
• 极化表面积: 92.35 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: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.6
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 3