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

• ChemBase编号: 596488
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC(c1nc(no1)c1ncccc1)C
• Canonical SMILES: CC(c1onc(n1)c1ccccn1)NC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C17H17N5O3/c1-9-8-10(2)19-15(23)13(9)16(24)20-11(3)17-21-14(22-25-17)12-6-4-5-7-18-12/h4-8,11H,1-3H3,(H,19,23)(H,20,24)
• InChIKey: SKUUXALMAKFMFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.99834
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3191783
• LogD (pH = 7.4): 1.3190796
• Log P: 1.3191798
• 摩尔折射率: 102.8714 cm^3
• 极化性: 34.485718 Å^3
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.12
• 极化表面积: 113.77 Å^2
• 可自由旋转的化学键: 4