N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 654168
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: n1(c(=O)cccc1)CC(=O)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)Cn1ccccc1=O)C)c1ccccn1
• InChI: InChI=1S/C16H19N3O3/c1-18(14(12-22-2)13-7-3-5-9-17-13)16(21)11-19-10-6-4-8-15(19)20/h3-10,14H,11-12H2,1-2H3
• InChIKey: RVTJUTUKWUJDTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.209581
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0998298
• LogD (pH = 7.4): 0.11202625
• Log P: 0.11218415
• 摩尔折射率: 83.3645 cm^3
• 极化性: 31.59637 Å^3
• 极化表面积: 62.74 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: -0.19
• LOG S: -1.25
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6