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

• ChemBase编号: 710264
• 分子式: C16H21FN2O2
• 平均质量: 292.3485432
• 单一同位素质量: 292.15870614
• SMILES: N1(c2c(OCC1=O)ccc(c2)F)CCC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1CCN1C(=O)COc2c1cc(F)cc2
• InChI: InChI=1S/C16H21FN2O2/c1-18-8-3-2-4-13(18)7-9-19-14-10-12(17)5-6-15(14)21-11-16(19)20/h5-6,10,13H,2-4,7-9,11H2,1H3
• InChIKey: HKRGFELFWSSRSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[2-(1-methylpiperidin-2-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-fluoro-4-[2-(1-methylpiperidin-2-yl)ethyl]-2H-1,4-benzoxazin-3-one
• 别名: 6-fluoro-4-[2-(1-methylpiperidin-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): -1.3442717
• LogD (pH = 7.4): 0.32709408
• Log P: 1.7501194
• 摩尔折射率: 78.8541 cm^3
• 极化性: 30.360947 Å^3
• 极化表面积: 32.78 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: 2.87
• LOG S: -3.78
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3