1-[(2S)-2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole

• ChemBase编号: 5344
• 分子式: C18H15Cl3N2O
• 平均质量: 381.6835
• 单一同位素质量: 380.02499615
• SMILES: c1(ccc(cc1)Cl)CO[C@H](Cn1ccnc1)c1c(Cl)cc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1
• InChI: InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/t18-/m1/s1
• InChIKey: LEZWWPYKPKIXLL-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
• IUPAC传统名: 1-[(2S)-2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
• 别名: 1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE

登记号

• PubChem SID: 160968773; 99444176
• PubChem CID: 12773795

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.8221188
• LogD (pH = 7.4): 5.286615
• Log P: 5.3523235
• 摩尔折射率: 98.2628 cm^3
• 极化性: 38.087494 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

ALOGPS 2.1

• Log P: 4.67
• LOG S: -5.41
• 溶解度: 1.48e-03 g/l

详细说明

DrugBank - DB07705

Drug information: experimental