6-fluoro-4-[2-(6-methylpyridin-2-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 529696
• 分子式: C16H15FN2O2
• 平均质量: 286.3009032
• 单一同位素质量: 286.11175595
• SMILES: N1(c2c(OCC1=O)ccc(c2)F)CCc1nc(ccc1)C
• Canonical SMILES: Fc1ccc2c(c1)N(CCc1cccc(n1)C)C(=O)CO2
• InChI: InChI=1S/C16H15FN2O2/c1-11-3-2-4-13(18-11)7-8-19-14-9-12(17)5-6-15(14)21-10-16(19)20/h2-6,9H,7-8,10H2,1H3
• InChIKey: RKKJPVCQCPTZNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[2-(6-methylpyridin-2-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-fluoro-4-[2-(6-methylpyridin-2-yl)ethyl]-2H-1,4-benzoxazin-3-one
• 别名: 6-fluoro-4-[2-(6-methylpyridin-2-yl)ethyl]-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5293345
• LogD (pH = 7.4): 1.7150526
• Log P: 1.7180375
• 摩尔折射率: 75.3818 cm^3
• 极化性: 28.9789 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.27
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3