3-methyl-N-[(2-methylphenyl)(pyridin-4-yl)methyl]furan-2-carboxamide

• ChemBase编号: 729848
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: C(=O)(NC(c1c(C)cccc1)c1ccncc1)c1c(cco1)C
• Canonical SMILES: Cc1ccccc1C(c1ccncc1)NC(=O)c1occc1C
• InChI: InChI=1S/C19H18N2O2/c1-13-5-3-4-6-16(13)17(15-7-10-20-11-8-15)21-19(22)18-14(2)9-12-23-18/h3-12,17H,1-2H3,(H,21,22)
• InChIKey: QSWAZZDWDIJEJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(2-methylphenyl)(pyridin-4-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 3-methyl-N-[(2-methylphenyl)(pyridin-4-yl)methyl]furan-2-carboxamide
• 别名: 3-methyl-N-[(2-methylphenyl)(pyridin-4-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.579467
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3194137
• LogD (pH = 7.4): 3.42413
• Log P: 3.4256926
• 摩尔折射率: 89.2449 cm^3
• 极化性: 33.681305 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -3.27
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4