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

• ChemBase编号: 840771
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCc1nc(no1)Cc1ccccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H20N4O3/c1-12-10-13(2)21-19(25)17(12)18(24)20-9-8-16-22-15(23-26-16)11-14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: YERZFMRPMOXUOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034848
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7948947
• LogD (pH = 7.4): 1.7948041
• Log P: 1.794896
• 摩尔折射率: 99.541 cm^3
• 极化性: 36.43543 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.67
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 6