1-({2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl}methyl)-1H-imidazole

• ChemBase编号: 4568
• 分子式: C15H17ClN2O2
• 平均质量: 292.76068
• 单一同位素质量: 292.09785547
• SMILES: c1n(cnc1)CC1(OCCO1)CCc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CCC1(OCCO1)Cn1cncc1
• InChI: InChI=1S/C15H17ClN2O2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2
• InChIKey: NPIOYRIZNLPLDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl}methyl)-1H-imidazole
• IUPAC传统名: 1-({2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl}methyl)imidazole
• 别名: 1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL}METHYL)-1H-IMIDAZOLE

登记号

• PubChem SID: 160968000; 99443385
• PubChem CID: 11500273

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6783068
• LogD (pH = 7.4): 3.1429102
• Log P: 3.206207
• 摩尔折射率: 77.7565 cm^3
• 极化性: 30.16262 Å^3
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.22
• LOG S: -3.2
• 溶解度: 1.83e-01 g/l

详细说明

DrugBank - DB06914

Drug information: experimental