4-{1-[2-(1-hydroxyethyl)-1-methyl-1H-1,3-benzodiazol-5-yl]-1H-imidazol-2-yl}-2,6-dimethylphenol

• ChemBase编号: 746613
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(n(c2c1cc(n1c(c3cc(c(c(c3)C)O)C)ncc1)cc2)C)C(O)C
• Canonical SMILES: CC(c1nc2c(n1C)ccc(c2)n1ccnc1c1cc(C)c(c(c1)C)O)O
• InChI: InChI=1S/C21H22N4O2/c1-12-9-15(10-13(2)19(12)27)21-22-7-8-25(21)16-5-6-18-17(11-16)23-20(14(3)26)24(18)4/h5-11,14,26-27H,1-4H3
• InChIKey: PHPQIKQVLSIMNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(1-hydroxyethyl)-1-methyl-1H-1,3-benzodiazol-5-yl]-1H-imidazol-2-yl}-2,6-dimethylphenol
• IUPAC传统名: 4-{1-[2-(1-hydroxyethyl)-1-methyl-1,3-benzodiazol-5-yl]imidazol-2-yl}-2,6-dimethylphenol
• 别名: 4-{1-[2-(1-hydroxyethyl)-1-methyl-1H-benzimidazol-5-yl]-1H-imidazol-2-yl}-2,6-dimethylphenol

理论计算性质

JChem

• Acid pKa: 10.325707
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.365522
• LogD (pH = 7.4): 3.8555791
• Log P: 3.8689733
• 摩尔折射率: 125.6153 cm^3
• 极化性: 42.220192 Å^3
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.3
• LOG S: -4.93
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 3