1-[(3,4-dimethoxypyridin-2-yl)methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 619223
• 分子式: C14H13F3N2O3
• 平均质量: 314.2598296
• 单一同位素质量: 314.08782695
• SMILES: c1(c(=O)n(Cc2c(c(ccn2)OC)OC)ccc1)C(F)(F)F
• Canonical SMILES: COc1ccnc(c1OC)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C14H13F3N2O3/c1-21-11-5-6-18-10(12(11)22-2)8-19-7-3-4-9(13(19)20)14(15,16)17/h3-7H,8H2,1-2H3
• InChIKey: DHBPPMHRIMTPPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0596784
• LogD (pH = 7.4): 1.2699012
• Log P: 1.2734456
• 摩尔折射率: 73.0915 cm^3
• 极化性: 26.780962 Å^3
• 极化表面积: 51.66 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: 1.84
• LOG S: -3.06
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 5