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

• ChemBase编号: 492523
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: n1(c(ncc1)c1cc(c(cc1)O)OCC)c1cc(C(=O)N)ccc1C
• Canonical SMILES: CCOc1cc(ccc1O)c1nccn1c1cc(ccc1C)C(=O)N
• InChI: InChI=1S/C19H19N3O3/c1-3-25-17-11-14(6-7-16(17)23)19-21-8-9-22(19)15-10-13(18(20)24)5-4-12(15)2/h4-11,23H,3H2,1-2H3,(H2,20,24)
• InChIKey: BZUIPMPWLXIUJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.584935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5890493
• LogD (pH = 7.4): 3.0069616
• Log P: 3.0208137
• 摩尔折射率: 116.4203 cm^3
• 极化性: 37.236927 Å^3
• 极化表面积: 90.37 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: 4
• 质子供体: 2
• Log P: 3.53
• LOG S: -4.67
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 5