1-ethyl-N-(furan-3-ylmethyl)-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 443166
• 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)N(Cc1cocc1)C
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N(Cc1cocc1)C)C
• InChI: InChI=1S/C16H20N2O3/c1-5-18-12(3)8-11(2)14(16(18)20)15(19)17(4)9-13-6-7-21-10-13/h6-8,10H,5,9H2,1-4H3
• InChIKey: DYVJJFIKIQITGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-3-ylmethyl)-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-(furan-3-ylmethyl)-N,4,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: 1-ethyl-N-(3-furylmethyl)-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1351509
• LogD (pH = 7.4): 1.1351511
• Log P: 1.1351511
• 摩尔折射率: 82.6076 cm^3
• 极化性: 30.505022 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: 1.39
• LOG S: -2.49
• 极化表面积: 55.45 Å^2
• 可自由旋转的化学键: 4