1-(2,4-dimethylphenoxy)-3-[2-(pyridin-2-yl)-1H-imidazol-1-yl]propan-2-ol

• ChemBase编号: 633104
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1(c(ncc1)c1ncccc1)CC(COc1c(cc(cc1)C)C)O
• Canonical SMILES: OC(Cn1ccnc1c1ccccn1)COc1ccc(cc1C)C
• InChI: InChI=1S/C19H21N3O2/c1-14-6-7-18(15(2)11-14)24-13-16(23)12-22-10-9-21-19(22)17-5-3-4-8-20-17/h3-11,16,23H,12-13H2,1-2H3
• InChIKey: JEOMZZNERHWZGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethylphenoxy)-3-[2-(pyridin-2-yl)-1H-imidazol-1-yl]propan-2-ol
• IUPAC传统名: 1-(2,4-dimethylphenoxy)-3-[2-(pyridin-2-yl)imidazol-1-yl]propan-2-ol
• 别名: 1-(2,4-dimethylphenoxy)-3-(2-pyridin-2-yl-1H-imidazol-1-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.977878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3099995
• LogD (pH = 7.4): 3.3119326
• Log P: 3.3119574
• 摩尔折射率: 103.0793 cm^3
• 极化性: 36.385715 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.01
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 6