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

• ChemBase编号: 865341
• 分子式: C16H12N6O2
• 平均质量: 320.30548
• 单一同位素质量: 320.10217365
• SMILES: n1c(noc1CN(C(=O)c1cnc(C#N)cc1)C)c1ncccc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C16H12N6O2/c1-22(16(23)11-5-6-12(8-17)19-9-11)10-14-20-15(21-24-14)13-4-2-3-7-18-13/h2-7,9H,10H2,1H3
• InChIKey: KFZSTNOPTIWICP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4503539
• LogD (pH = 7.4): 1.4503543
• Log P: 1.4503543
• 摩尔折射率: 95.5604 cm^3
• 极化性: 31.92027 Å^3
• 极化表面积: 108.8 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: 7
• 质子供体: 0
• Log P: -0.02
• LOG S: -3.09
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 4