6-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase编号: 689284
• 分子式: C16H10F4N2O
• 平均质量: 322.2570128
• 单一同位素质量: 322.07292583
• SMILES: c1(=O)n(ccc2c1cccn2)Cc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: Fc1cc(Cn2ccc3c(c2=O)cccn3)cc(c1)C(F)(F)F
• InChI: InChI=1S/C16H10F4N2O/c17-12-7-10(6-11(8-12)16(18,19)20)9-22-5-3-14-13(15(22)23)2-1-4-21-14/h1-8H,9H2
• InChIKey: HJDLVJMPWKMKAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC传统名: 6-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1,6-naphthyridin-5-one
• 别名: 6-[3-fluoro-5-(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): 3.3059394
• LogD (pH = 7.4): 3.3088803
• Log P: 3.308918
• 摩尔折射率: 76.5312 cm^3
• 极化性: 27.361628 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: 2.73
• LOG S: -3.88
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 3