N-(3-fluorophenyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 197854
• 分子式: C18H14FNO4
• 平均质量: 327.3064632
• 单一同位素质量: 327.09068615
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)Nc1cc(F)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)F)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H14FNO4/c1-11-7-18(22)24-16-9-14(5-6-15(11)16)23-10-17(21)20-13-4-2-3-12(19)8-13/h2-9H,10H2,1H3,(H,20,21)
• InChIKey: XWBMDOOFZUCVDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-(3-fluorophenyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164253764
• PubChem CID: 907610

理论计算性质

• Acid pKa: 12.349167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.98007
• LogD (pH = 7.4): 2.9800653
• Log P: 2.98007
• 摩尔折射率: 86.8721 cm^3
• 极化性: 32.391647 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds