N-[4-(furan-2-yl)butan-2-yl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 698341
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NC(CCc1occc1)C
• Canonical SMILES: CC(NC(=O)c1ccc(=O)n(c1)C)CCc1ccco1
• InChI: InChI=1S/C15H18N2O3/c1-11(5-7-13-4-3-9-20-13)16-15(19)12-6-8-14(18)17(2)10-12/h3-4,6,8-11H,5,7H2,1-2H3,(H,16,19)
• InChIKey: CSRQWSUSPUTJPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)butan-2-yl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[4-(furan-2-yl)butan-2-yl]-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-[3-(2-furyl)-1-methylpropyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.001448
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8709415
• LogD (pH = 7.4): 0.8709425
• Log P: 0.8709425
• 摩尔折射率: 76.5924 cm^3
• 极化性: 28.671001 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.12
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 5