5-(2-methoxypyridin-3-yl)-N-(pyridin-3-yl)furan-2-carboxamide

• ChemBase编号: 566146
• 分子式: C16H13N3O3
• 平均质量: 295.29272
• 单一同位素质量: 295.09569129
• SMILES: c1(oc(C(=O)Nc2cnccc2)cc1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1ccc(o1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C16H13N3O3/c1-21-16-12(5-3-9-18-16)13-6-7-14(22-13)15(20)19-11-4-2-8-17-10-11/h2-10H,1H3,(H,19,20)
• InChIKey: NLJLAULSBUHSGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxypyridin-3-yl)-N-(pyridin-3-yl)furan-2-carboxamide
• IUPAC传统名: 5-(2-methoxypyridin-3-yl)-N-(pyridin-3-yl)furan-2-carboxamide
• 别名: 5-(2-methoxypyridin-3-yl)-N-pyridin-3-yl-2-furamide

理论计算性质

JChem

• Acid pKa: 11.096067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.666727
• LogD (pH = 7.4): 1.6935791
• Log P: 1.6940452
• 摩尔折射率: 81.459 cm^3
• 极化性: 31.49447 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.13
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4