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

• ChemBase编号: 700700
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: n1c(noc1CN(C(=O)c1cc(=O)n(cc1)CC)C)c1ccncc1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C17H17N5O3/c1-3-22-9-6-13(10-15(22)23)17(24)21(2)11-14-19-16(20-25-14)12-4-7-18-8-5-12/h4-10H,3,11H2,1-2H3
• InChIKey: ABPUACMRQQOBHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.73736566
• LogD (pH = 7.4): 0.7379082
• Log P: 0.7379151
• 摩尔折射率: 103.1153 cm^3
• 极化性: 34.47648 Å^3
• 极化表面积: 92.43 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: 0
• Log P: 0.19
• LOG S: -3.15
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 5