5-(methoxymethyl)-N-[(3-methylpyridin-2-yl)methyl]furan-2-carboxamide

• ChemBase编号: 468564
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: c1(oc(cc1)COC)C(=O)NCc1ncccc1C
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1ncccc1C
• InChI: InChI=1S/C14H16N2O3/c1-10-4-3-7-15-12(10)8-16-14(17)13-6-5-11(19-13)9-18-2/h3-7H,8-9H2,1-2H3,(H,16,17)
• InChIKey: MLXPNMYTXQVSFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[(3-methylpyridin-2-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-[(3-methylpyridin-2-yl)methyl]furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-[(3-methylpyridin-2-yl)methyl]-2-furamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.0044973
• Log P: 1.0052806
• 摩尔折射率: 70.8433 cm^3
• 极化性: 26.728504 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.735457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94737387

Provided by Chembridge

• Log P: 0.91
• LOG S: -0.58
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1