3-hydroxy-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyridine-2-carboxamide

• ChemBase编号: 544450
• 分子式: C14H16N4O4
• 平均质量: 304.30124
• 单一同位素质量: 304.11715501
• SMILES: n1c(onc1CCNC(=O)c1ncccc1O)C1OCCC1
• Canonical SMILES: O=C(c1ncccc1O)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C14H16N4O4/c19-9-3-1-6-15-12(9)13(20)16-7-5-11-17-14(22-18-11)10-4-2-8-21-10/h1,3,6,10,19H,2,4-5,7-8H2,(H,16,20)
• InChIKey: JWWWOSLHRFQOTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyridine-2-carboxamide
• IUPAC传统名: 3-hydroxy-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyridine-2-carboxamide
• 别名: 3-hydroxy-N-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5422854
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2421682
• LogD (pH = 7.4): 1.0205734
• Log P: 1.2460139
• 摩尔折射率: 77.1043 cm^3
• 极化性: 28.736937 Å^3
• 极化表面积: 110.37 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: 2
• Log P: 0.31
• LOG S: -2.99
• 极化表面积: 110.37 Å^2
• 可自由旋转的化学键: 5