3-methoxy-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 566491
• 分子式: C14H12F3NO2
• 平均质量: 283.2457896
• 单一同位素质量: 283.08201329
• SMILES: n1(c(=O)c(ccc1)OC)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: COc1cccn(c1=O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H12F3NO2/c1-20-12-7-4-8-18(13(12)19)9-10-5-2-3-6-11(10)14(15,16)17/h2-8H,9H2,1H3
• InChIKey: ONHIXADSCAXUNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-{[2-(trifluoromethyl)phenyl]methyl}pyridin-2-one
• 别名: 3-methoxy-1-[2-(trifluoromethyl)benzyl]pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7088625
• LogD (pH = 7.4): 2.7088625
• Log P: 2.7088625
• 摩尔折射率: 70.2469 cm^3
• 极化性: 25.025257 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.14
• 极化表面积: 31.23 Å^2
• 可自由旋转的化学键: 4