1-[(2S)-2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole

• ChemBase编号: 177747
• 分子式: C20H15Cl3N2OS
• 平均质量: 437.7699
• 单一同位素质量: 435.99706715
• SMILES: c1ccc2c(c1Cl)scc2CO[C@@H](c1c(cc(cc1)Cl)Cl)Cn1cncc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)[C@@H](Cn1ccnc1)OCc1csc2c1cccc2Cl
• InChI: InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2/t19-/m1/s1
• InChIKey: JLGKQTAYUIMGRK-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
• IUPAC传统名: sertaconazol
• 别名: 1-[(2S)-2-[(7-Chlorobenzo[b]thien-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-Imidazole; (S)-Sertaconazole

登记号

• CAS号: 583057-51-6
• PubChem SID: 164233657
• PubChem CID: 25273617

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.6981435
• LogD (pH = 7.4): 6.1626396
• Log P: 6.2283483
• 摩尔折射率: 111.6029 cm^3
• 极化性: 44.26195 Å^3
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - S278510

(S)-Sertaconazole is the (S)-enantiomer of Sertaconazole, an imidazole antifungal agent that inhibits the synthesis of ergosterol, an essential cell wall component of fungi.