5-[2-(hydroxymethyl)phenyl]-N-(pyridin-3-yl)furan-2-carboxamide

• ChemBase编号: 479871
• 分子式: C17H14N2O3
• 平均质量: 294.30466
• 单一同位素质量: 294.10044232
• SMILES: c1(oc(C(=O)Nc2cnccc2)cc1)c1c(CO)cccc1
• Canonical SMILES: OCc1ccccc1c1ccc(o1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C17H14N2O3/c20-11-12-4-1-2-6-14(12)15-7-8-16(22-15)17(21)19-13-5-3-9-18-10-13/h1-10,20H,11H2,(H,19,21)
• InChIKey: MEGDPCBEIMIKOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.295219
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.68048
• LogD (pH = 7.4): 1.7071582
• Log P: 1.7075815
• 摩尔折射率: 83.6551 cm^3
• 极化性: 32.31931 Å^3
• 极化表面积: 75.36 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: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -2.98
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4