1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 405066
• 分子式: C15H16FNO4
• 平均质量: 293.2902432
• 单一同位素质量: 293.10633622
• SMILES: n1(c(=O)c(ccc1)OC)Cc1c(cc(c(c1)OC)OC)F
• Canonical SMILES: COc1cc(Cn2cccc(c2=O)OC)c(cc1OC)F
• InChI: InChI=1S/C15H16FNO4/c1-19-12-5-4-6-17(15(12)18)9-10-7-13(20-2)14(21-3)8-11(10)16/h4-8H,9H2,1-3H3
• InChIKey: YNRJGSCDHYDBKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-methoxypyridin-2-one
• 别名: 1-(2-fluoro-4,5-dimethoxybenzyl)-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6583735
• LogD (pH = 7.4): 1.6583735
• Log P: 1.6583735
• 摩尔折射率: 77.416 cm^3
• 极化性: 28.670643 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.65
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 5