8-[(dimethylamino)methyl]-7-methoxy-3-methyl-2-phenyl-4H-chromen-4-one

• ChemBase编号: 130390
• 分子式: C20H21NO3
• 平均质量: 323.38564
• 单一同位素质量: 323.15214354
• SMILES: O=c1c2c(oc(c1C)c1ccccc1)c(c(OC)cc2)CN(C)C
• Canonical SMILES: COc1ccc2c(c1CN(C)C)oc(c(c2=O)C)c1ccccc1
• InChI: InChI=1S/C20H21NO3/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14/h5-11H,12H2,1-4H3
• InChIKey: ZXFQRFXLFWWKLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(dimethylamino)methyl]-7-methoxy-3-methyl-2-phenyl-4H-chromen-4-one
• IUPAC传统名: dimefline
• 别名: Dimefline; 8-[(Dimethylamino)methyl]-7-methoxy-3-methyl-2-phenyl-4H-1-benzopyran-4-one Hydrochloride; 8-[(Dimethylamino)methyl]-7-methoxy-3-methylflavone Hydrochloride; 2-Phenyl-3-methyl-7-methoxy-8-dimethylaminomethylchromone Hydrochloride; 3-Methyl-7-methoxy-8-[(dimethylamino)methyl]flavone Hydrochloride; 8-(Dimethylaminomethyl)-7-methoxy-3-methylflavone Hydrochloride; Dimeflin Hydrochloride; NSC 169869; Remeflin Hydrochloride; Dimefline Hydrochloride

登记号

• CAS号: 2740-04-7; 1165-48-6
• PubChem SID: 162224669
• PubChem CID: 3078
• ATC码: R07AB08
• Chemspider ID: 2969
• KEGG ID: D07847
• 美国药典/FDA物质标识码: 9WII5M0DU3
• 维基百科标题: Dimefline

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2603447
• LogD (pH = 7.4): 3.1114376
• Log P: 3.146661
• 摩尔折射率: 96.3342 cm^3
• 极化性: 36.67877 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D448250

Dimefline is a new respiratory stimulant drug.

参考文献

• Edwards, J.M., et al.: J. Nat. Prod., 42, 85 (1979)
• Setnikar, I., et al.: Arzneim.-Forsch., 11 1109 (1979)