6-{[2-(trifluoromethyl)phenyl]methyl}-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase编号: 439098
• 分子式: C16H11F3N2O
• 平均质量: 304.2665496
• 单一同位素质量: 304.08234764
• SMILES: c1(=O)n(ccc2c1cccn2)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=c1n(ccc2c1cccn2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H11F3N2O/c17-16(18,19)13-6-2-1-4-11(13)10-21-9-7-14-12(15(21)22)5-3-8-20-14/h1-9H,10H2
• InChIKey: JVUAHGFKKYFVPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(trifluoromethyl)phenyl]methyl}-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC传统名: 6-{[2-(trifluoromethyl)phenyl]methyl}-1,6-naphthyridin-5-one
• 别名: 6-[2-(trifluoromethyl)benzyl]-1,6-naphthyridin-5(6H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1632376
• LogD (pH = 7.4): 3.1661785
• Log P: 3.1662161
• 摩尔折射率: 76.3148 cm^3
• 极化性: 27.547876 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.84
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 3