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

• ChemBase编号: 521551
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NCCc1occc1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)NCCc1ccco1)C
• InChI: InChI=1S/C16H20N2O3/c1-4-18-12(3)10-11(2)14(16(18)20)15(19)17-8-7-13-6-5-9-21-13/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,19)
• InChIKey: ZXAUDLPDQILOMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.941927
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.89143574
• LogD (pH = 7.4): 0.8914359
• Log P: 0.8914359
• 摩尔折射率: 82.4538 cm^3
• 极化性: 30.507334 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: 1.53
• LOG S: -2.61
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 5