N-(1-cyclopropylethyl)-N-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 270595
• 分子式: C12H16N2O2
• 平均质量: 220.26764
• 单一同位素质量: 220.12117776
• SMILES: c1(C(=O)N(C(C2CC2)C)C)c(=O)[nH]ccc1
• Canonical SMILES: CC(N(C(=O)c1ccc[nH]c1=O)C)C1CC1
• InChI: InChI=1S/C12H16N2O2/c1-8(9-5-6-9)14(2)12(16)10-4-3-7-13-11(10)15/h3-4,7-9H,5-6H2,1-2H3,(H,13,15)
• InChIKey: VSNTZLLIFUFHBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopropylethyl)-N-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-cyclopropylethyl)-N-methyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1-cyclopropylethyl)-N-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

登记号

• MDL号: MFCD17480431
• PubChem SID: 164326505
• PubChem CID: 42951670

理论计算性质

• Acid pKa: 10.598817
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.44164914
• LogD (pH = 7.4): 0.44142327
• Log P: 0.4416668
• 摩尔折射率: 62.096 cm^3
• 极化性: 23.318914 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 187 - 189°C
• 疏水性(logP): -0.333

产品相关信息

• 纯度: 95%