2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 624860
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C15H20N4O3/c1-17(8-6-12-9-16-18(2)10-12)14(20)11-19-7-4-5-13(22-3)15(19)21/h4-5,7,9-10H,6,8,11H2,1-3H3
• InChIKey: RRYXXDDQAJJXEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.322142
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33417368
• LogD (pH = 7.4): -0.33407307
• Log P: -0.3340718
• 摩尔折射率: 95.6318 cm^3
• 极化性: 31.093138 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.7
• LOG S: -2.13
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 6