6-ethyl-N-(furan-2-ylmethyl)-2-oxo-N-(2-phenylethyl)-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 554464
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(C(=O)N(Cc2occc2)CCc2ccccc2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N(Cc1ccco1)CCc1ccccc1
• InChI: InChI=1S/C21H22N2O3/c1-2-18-13-17(14-20(24)22-18)21(25)23(15-19-9-6-12-26-19)11-10-16-7-4-3-5-8-16/h3-9,12-14H,2,10-11,15H2,1H3,(H,22,24)
• InChIKey: APQJOHOFDFVRMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-(furan-2-ylmethyl)-2-oxo-N-(2-phenylethyl)-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-(furan-2-ylmethyl)-6-oxo-N-(2-phenylethyl)-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-N-(2-furylmethyl)-2-oxo-N-(2-phenylethyl)-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.937911
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6147723
• LogD (pH = 7.4): 2.614663
• Log P: 2.6147745
• 摩尔折射率: 102.3743 cm^3
• 极化性: 38.244957 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.99
• 极化表面积: 66.31 Å^2
• 可自由旋转的化学键: 7