2-[2-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]-1H-imidazole

• ChemBase编号: 487477
• 分子式: C13H13ClN2O2
• 平均质量: 264.70752
• 单一同位素质量: 264.06655535
• SMILES: c1(c2ncc[nH]2)c(cc(c(c1)OC)OCC=C)Cl
• Canonical SMILES: C=CCOc1cc(Cl)c(cc1OC)c1ncc[nH]1
• InChI: InChI=1S/C13H13ClN2O2/c1-3-6-18-12-8-10(14)9(7-11(12)17-2)13-15-4-5-16-13/h3-5,7-8H,1,6H2,2H3,(H,15,16)
• InChIKey: MQXVOXCOLXINNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]-1H-imidazole
• IUPAC传统名: 2-[2-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]-1H-imidazole
• 别名: 2-[4-(allyloxy)-2-chloro-5-methoxyphenyl]-1H-imidazole

理论计算性质

JChem

• Log P: 2.899498
• 摩尔折射率: 81.0083 cm^3
• 极化性: 27.764545 Å^3
• 极化表面积: 47.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.399065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.335648
• LogD (pH = 7.4): 2.8806956

Provided by Chembridge

• Log P: 3.42
• LOG S: -4.05
• 极化表面积: 47.14 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1