3-{1-[2-(2,6-dimethylphenoxy)ethyl]-1H-imidazol-2-yl}pyridine

• ChemBase编号: 434623
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: c1(n(ccn1)CCOc1c(cccc1C)C)c1cnccc1
• Canonical SMILES: Cc1cccc(c1OCCn1ccnc1c1cccnc1)C
• InChI: InChI=1S/C18H19N3O/c1-14-5-3-6-15(2)17(14)22-12-11-21-10-9-20-18(21)16-7-4-8-19-13-16/h3-10,13H,11-12H2,1-2H3
• InChIKey: YYTVSHQMBCQBLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2,6-dimethylphenoxy)ethyl]-1H-imidazol-2-yl}pyridine
• IUPAC传统名: 3-{1-[2-(2,6-dimethylphenoxy)ethyl]imidazol-2-yl}pyridine
• 别名: 3-{1-[2-(2,6-dimethylphenoxy)ethyl]-1H-imidazol-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0815113
• LogD (pH = 7.4): 3.543677
• Log P: 3.556442
• 摩尔折射率: 97.4888 cm^3
• 极化性: 33.937214 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.12
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5