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

• ChemBase编号: 864614
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ncccc2)C)cn(c(=O)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(=O)n(c1)C)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H15N5O3/c1-20-9-11(6-7-14(20)22)16(23)21(2)10-13-18-15(19-24-13)12-5-3-4-8-17-12/h3-9H,10H2,1-2H3
• InChIKey: ZTNBBPKLPPMBKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7752435
• LogD (pH = 7.4): 0.7752441
• Log P: 0.7752441
• 摩尔折射率: 97.9947 cm^3
• 极化性: 32.652447 Å^3
• 极化表面积: 92.43 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: 0
• Log P: -0.57
• LOG S: -2.4
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 4