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

• ChemBase编号: 493425
• 分子式: C14H15ClN4O3
• 平均质量: 322.7469
• 单一同位素质量: 322.08326804
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCCc1nc(on1)C1CCC1
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C14H15ClN4O3/c15-10-6-9(7-17-13(10)21)12(20)16-5-4-11-18-14(22-19-11)8-2-1-3-8/h6-8H,1-5H2,(H,16,20)(H,17,21)
• InChIKey: SPRQNEQIYUHNCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.243618
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2970009
• LogD (pH = 7.4): 1.2914276
• Log P: 1.297073
• 摩尔折射率: 81.4344 cm^3
• 极化性: 29.942577 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.2
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 5