5-methyl-4-phenyl-1-(3-propoxypropyl)-1H-imidazole

• ChemBase编号: 382951
• 分子式: C16H22N2O
• 平均质量: 258.35868
• 单一同位素质量: 258.17321333
• SMILES: n1c(c(n(c1)CCCOCCC)C)c1ccccc1
• Canonical SMILES: CCCOCCCn1cnc(c1C)c1ccccc1
• InChI: InChI=1S/C16H22N2O/c1-3-11-19-12-7-10-18-13-17-16(14(18)2)15-8-5-4-6-9-15/h4-6,8-9,13H,3,7,10-12H2,1-2H3
• InChIKey: IFNUKHNRWPCHQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-phenyl-1-(3-propoxypropyl)-1H-imidazole
• IUPAC传统名: 5-methyl-4-phenyl-1-(3-propoxypropyl)imidazole
• 别名: 5-methyl-4-phenyl-1-(3-propoxypropyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5300975
• LogD (pH = 7.4): 3.1730971
• Log P: 3.2034035
• 摩尔折射率: 79.0049 cm^3
• 极化性: 31.568773 Å^3
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.81
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 7