4-[2-(3-hydroxyphenyl)-1H-imidazol-1-yl]-N-(2-methoxyethyl)-3-methylbenzamide

• ChemBase编号: 574838
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1(c(ncc1)c1cc(O)ccc1)c1c(cc(C(=O)NCCOC)cc1)C
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)C)n1ccnc1c1cccc(c1)O
• InChI: InChI=1S/C20H21N3O3/c1-14-12-16(20(25)22-9-11-26-2)6-7-18(14)23-10-8-21-19(23)15-4-3-5-17(24)13-15/h3-8,10,12-13,24H,9,11H2,1-2H3,(H,22,25)
• InChIKey: BXIJZAZTMDOEQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-hydroxyphenyl)-1H-imidazol-1-yl]-N-(2-methoxyethyl)-3-methylbenzamide
• IUPAC传统名: 4-[2-(3-hydroxyphenyl)imidazol-1-yl]-N-(2-methoxyethyl)-3-methylbenzamide
• 别名: 4-[2-(3-hydroxyphenyl)-1H-imidazol-1-yl]-N-(2-methoxyethyl)-3-methylbenzamide

理论计算性质

Provided by Chembridge

• Log P: 3.19
• LOG S: -3.91
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 121.1487 cm^3
• 极化性: 39.096504 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.513839
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.599764
• LogD (pH = 7.4): 2.9856012
• Log P: 2.9983776