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

• ChemBase编号: 449940
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: C(=O)(c1cc(=O)n(cc1)CC)N(C(c1occc1)C)C
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N(C(c1ccco1)C)C
• InChI: InChI=1S/C15H18N2O3/c1-4-17-8-7-12(10-14(17)18)15(19)16(3)11(2)13-6-5-9-20-13/h5-11H,4H2,1-3H3
• InChIKey: ABQKBBJJEPOTRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.87410355
• LogD (pH = 7.4): 0.8741041
• Log P: 0.8741041
• 摩尔折射率: 76.7277 cm^3
• 极化性: 28.669003 Å^3
• 极化表面积: 53.76 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: 0
• Log P: 0.51
• LOG S: -1.64
• 极化表面积: 55.45 Å^2
• 可自由旋转的化学键: 4