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

• ChemBase编号: 371236
• 分子式: C17H19FN2O3
• 平均质量: 318.3427632
• 单一同位素质量: 318.1379707
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(Cc1c(F)cccc1)CC
• Canonical SMILES: CCN(C(=O)Cn1cccc(c1=O)OC)Cc1ccccc1F
• InChI: InChI=1S/C17H19FN2O3/c1-3-19(11-13-7-4-5-8-14(13)18)16(21)12-20-10-6-9-15(23-2)17(20)22/h4-10H,3,11-12H2,1-2H3
• InChIKey: GMROXCSVRYAHMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.246586
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4489168
• LogD (pH = 7.4): 1.4489168
• Log P: 1.4489168
• 摩尔折射率: 86.9384 cm^3
• 极化性: 32.17612 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.9
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6