5-methoxy-1-methyl-4-oxo-N-(2-phenylethyl)-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 225267
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c1(cc(=O)c(cn1C)OC)C(=O)NCCc1ccccc1
• Canonical SMILES: COc1cn(C)c(cc1=O)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C16H18N2O3/c1-18-11-15(21-2)14(19)10-13(18)16(20)17-9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,17,20)
• InChIKey: LAJYYSQHUKPHBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-4-oxo-N-(2-phenylethyl)-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-4-oxo-N-(2-phenylethyl)pyridine-2-carboxamide

登记号

• PubChem SID: 164281177
• PubChem CID: 56723807

理论计算性质

• Acid pKa: 15.33188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5802779
• LogD (pH = 7.4): 1.5802966
• Log P: 1.5802969
• 摩尔折射率: 83.0215 cm^3
• 极化性: 30.64405 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds