3-hydroxy-4-methoxy-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]benzamide

• ChemBase编号: 530852
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1(c(ncc1)C)CCC(NC(=O)c1cc(c(cc1)OC)O)c1ccccc1
• Canonical SMILES: COc1ccc(cc1O)C(=O)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C21H23N3O3/c1-15-22-11-13-24(15)12-10-18(16-6-4-3-5-7-16)23-21(26)17-8-9-20(27-2)19(25)14-17/h3-9,11,13-14,18,25H,10,12H2,1-2H3,(H,23,26)
• InChIKey: IHBRHVBIHZWJML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-4-methoxy-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]benzamide
• IUPAC传统名: 3-hydroxy-4-methoxy-N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]benzamide
• 别名: 3-hydroxy-4-methoxy-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.277566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4475847
• LogD (pH = 7.4): 2.2098606
• Log P: 2.3586283
• 摩尔折射率: 104.0066 cm^3
• 极化性: 39.57121 Å^3
• 极化表面积: 76.38 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: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.19
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7