3,5-dichloro-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamido]pyridin-1-ium-1-olate

• ChemBase编号: 177589
• 分子式: C17H14Cl2F2N2O4
• 平均质量: 419.2068664
• 单一同位素质量: 418.02986874
• SMILES: c1(c(cc(cc1)C(=O)Nc1c(c[n+](cc1Cl)[O-])Cl)OCC1CC1)OC(F)F
• Canonical SMILES: FC(Oc1ccc(cc1OCC1CC1)C(=O)Nc1c(Cl)c[n+](cc1Cl)[O-])F
• InChI: InChI=1S/C17H14Cl2F2N2O4/c18-11-6-23(25)7-12(19)15(11)22-16(24)10-3-4-13(27-17(20)21)14(5-10)26-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,24)
• InChIKey: PCGSQNPMMSALEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamido]pyridin-1-ium-1-olate
• IUPAC传统名: 3,5-dichloro-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamido]pyridin-1-ium-1-olate
• 别名: 3-(Cyclopropylmethoxy)-N-(3,5-dichloro-1-oxido-4-pyridinyl)-4-(difluoromethoxy)benzamide; N-(3,5-Dichloro-1-oxopyridin-4-yl)-4-difluoromethoxy-3-cyclopropyl-methoxybenzamide; Roflumilast N-Oxide

登记号

• CAS号: 292135-78-5
• PubChem SID: 164233499
• PubChem CID: 9940999

理论计算性质

• Acid pKa: 7.26144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1802988
• LogD (pH = 7.4): 2.8403647
• Log P: 3.1873837
• 摩尔折射率: 97.611 cm^3
• 极化性: 35.92381 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Off White Solid
• 熔点: 178-180°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - R639710

Roflumilast-N-oxide is the active metabolite of Roflumilast (R639700).

参考文献

• Chiba, M., et al.: Drug Metab. Dispos., 25, 1022 (1997)
• Jarvis, B., et al.: Drugs, 59, 891 (1997)