5-chloro-6-oxo-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 678872
• 分子式: C15H12ClN5O3
• 平均质量: 345.74048
• 单一同位素质量: 345.06286695
• SMILES: c1(nc(on1)CCNC(=O)c1cc(c(=O)[nH]c1)Cl)c1ncccc1
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C15H12ClN5O3/c16-10-7-9(8-19-15(10)23)14(22)18-6-4-12-20-13(21-24-12)11-3-1-2-5-17-11/h1-3,5,7-8H,4,6H2,(H,18,22)(H,19,23)
• InChIKey: YHQCJUJEZPGWIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-oxo-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-6-oxo-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyridine-3-carboxamide
• 别名: 5-chloro-6-oxo-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.24362
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1582502
• LogD (pH = 7.4): 1.1526769
• Log P: 1.1583222
• 摩尔折射率: 97.692 cm^3
• 极化性: 32.721268 Å^3
• 极化表面积: 110.01 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: 6
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.44
• 极化表面积: 113.77 Å^2
• 可自由旋转的化学键: 5