2-{[3-(4-fluorophenoxy)-4-oxo-4H-chromen-7-yl]oxy}-2-oxoethan-1-aminium trifluoroacetate

• ChemBase编号: 191956
• 分子式: C19H13F4NO7
• 平均质量: 443.3026328
• 单一同位素质量: 443.06281464
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C[NH3+])cc2)Oc1ccc(F)cc1.C(C(=O)[O-])(F)(F)F
• Canonical SMILES: [O-]C(=O)C(F)(F)F.[NH3+]CC(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)F
• InChI: InChI=1S/C17H12FNO5.C2HF3O2/c18-10-1-3-11(4-2-10)23-15-9-22-14-7-12(24-16(20)8-19)5-6-13(14)17(15)21;3-2(4,5)1(6)7/h1-7,9H,8,19H2;(H,6,7)
• InChIKey: VRKGMALZJQUBKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-fluorophenoxy)-4-oxo-4H-chromen-7-yl]oxy}-2-oxoethan-1-aminium trifluoroacetate
• IUPAC传统名: 2-{[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy}-2-oxoethanaminium trifluoroacetate

登记号

• PubChem SID: 164247866
• PubChem CID: 52993734

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80713385
• LogD (pH = 7.4): 1.9688222
• Log P: 2.0523417
• 摩尔折射率: 93.5167 cm^3
• 极化性: 31.51959 Å^3
• 极化表面积: 89.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: CF3COO-
• 分类: Rare Derivatives of Natural Compounds