2,2,2-trifluoro-N-{2-[(2-oxo-2H-chromen-3-yl)formamido]ethyl}acetamide

• ChemBase编号: 428001
• 分子式: C14H11F3N2O4
• 平均质量: 328.2433496
• 单一同位素质量: 328.0670915
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)NCCNC(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)NCCNC(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C14H11F3N2O4/c15-14(16,17)13(22)19-6-5-18-11(20)9-7-8-3-1-2-4-10(8)23-12(9)21/h1-4,7H,5-6H2,(H,18,20)(H,19,22)
• InChIKey: AYVWAWJDVGTLQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-N-{2-[(2-oxo-2H-chromen-3-yl)formamido]ethyl}acetamide
• IUPAC传统名: 2,2,2-trifluoro-N-{2-[(2-oxochromen-3-yl)formamido]ethyl}acetamide
• 别名: 2-oxo-N-{2-[(trifluoroacetyl)amino]ethyl}-2H-chromene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 5.940392
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.82471544
• LogD (pH = 7.4): 0.09915136
• Log P: 0.9415276
• 摩尔折射率: 72.7456 cm^3
• 极化性: 26.880339 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.36
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4