5-(2,6-dimethoxyphenyl)-N-(pyridin-3-yl)furan-2-carboxamide

• ChemBase编号: 378636
• 分子式: C18H16N2O4
• 平均质量: 324.33064
• 单一同位素质量: 324.111007
• SMILES: c1(oc(C(=O)Nc2cnccc2)cc1)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1ccc(o1)C(=O)Nc1cccnc1)OC
• InChI: InChI=1S/C18H16N2O4/c1-22-13-6-3-7-14(23-2)17(13)15-8-9-16(24-15)18(21)20-12-5-4-10-19-11-12/h3-11H,1-2H3,(H,20,21)
• InChIKey: LNXIQQYPGOZCFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxyphenyl)-N-(pyridin-3-yl)furan-2-carboxamide
• IUPAC传统名: 5-(2,6-dimethoxyphenyl)-N-(pyridin-3-yl)furan-2-carboxamide
• 别名: 5-(2,6-dimethoxyphenyl)-N-pyridin-3-yl-2-furamide

理论计算性质

JChem

• Acid pKa: 11.075963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1324768
• LogD (pH = 7.4): 2.15912
• Log P: 2.1595888
• 摩尔折射率: 89.7656 cm^3
• 极化性: 34.905174 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.41
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5