6-[3-(1-cyclohexyl-1H-1,2,3,4-tetrazol-5-yl)propoxy]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 175908
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1n(c(nn1)CCCOc1cc2c(cc1)NC(=O)CC2)C1CCCCC1
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)OCCCc1nnnn1C1CCCCC1
• InChI: InChI=1S/C19H25N5O2/c25-19-11-8-14-13-16(9-10-17(14)20-19)26-12-4-7-18-21-22-23-24(18)15-5-2-1-3-6-15/h9-10,13,15H,1-8,11-12H2,(H,20,25)
• InChIKey: DYTAJMIPFFMXLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(1-cyclohexyl-1H-1,2,3,4-tetrazol-5-yl)propoxy]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-[3-(1-cyclohexyl-1,2,3,4-tetrazol-5-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one
• 别名: OPC 3930; 6-[3-(1-Cyclohexyl-1H-tetrazol-5-yl)propoxy]-3,4-dihydro-2(1H)-quinolinone

登记号

• CAS号: 78876-16-1
• PubChem SID: 164231818
• PubChem CID: 12941267

理论计算性质

• Acid pKa: 14.416281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8609972
• LogD (pH = 7.4): 2.8609974
• Log P: 2.8609974
• 摩尔折射率: 112.5339 cm^3
• 极化性: 37.359325 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - O667480

A metabolite of Cilostazol (C441500), used as internal standard.

参考文献

• Akiyama, H., et al.: Arzneim.-Forsch./Drug Res., 35, 1133 (1985)
• Akiyama, H., et al.: J. Chromatogr., 338, 456 (1985)