6-hydroxy-7-methyl-4-({[3-(trifluoromethyl)phenyl]amino}methyl)-2H-chromen-2-one

• ChemBase编号: 205301
• 分子式: C18H14F3NO3
• 平均质量: 349.3038696
• 单一同位素质量: 349.09257797
• SMILES: c12c(c(cc(=O)o1)CNc1cc(C(F)(F)F)ccc1)cc(c(c2)C)O
• Canonical SMILES: O=c1cc(CNc2cccc(c2)C(F)(F)F)c2c(o1)cc(c(c2)O)C
• InChI: InChI=1S/C18H14F3NO3/c1-10-5-16-14(8-15(10)23)11(6-17(24)25-16)9-22-13-4-2-3-12(7-13)18(19,20)21/h2-8,22-23H,9H2,1H3
• InChIKey: HGEKLFCDHMMMAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-7-methyl-4-({[3-(trifluoromethyl)phenyl]amino}methyl)-2H-chromen-2-one
• IUPAC传统名: 6-hydroxy-7-methyl-4-({[3-(trifluoromethyl)phenyl]amino}methyl)chromen-2-one

登记号

• PubChem SID: 164261211
• PubChem CID: 1772633

理论计算性质

• Acid pKa: 9.710955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.848625
• LogD (pH = 7.4): 3.8521118
• Log P: 3.8542886
• 摩尔折射率: 88.5916 cm^3
• 极化性: 31.738968 Å^3
• 极化表面积: 58.56 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