2-(2-hydroxyphenoxy)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]acetamide

• ChemBase编号: 851176
• 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)COc1c(O)cccc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)CCn1ccnc1C)COc1ccccc1O
• InChI: InChI=1S/C21H23N3O3/c1-16-22-12-14-24(16)13-11-18(17-7-3-2-4-8-17)23-21(26)15-27-20-10-6-5-9-19(20)25/h2-10,12,14,18,25H,11,13,15H2,1H3,(H,23,26)
• InChIKey: RDGRMIHILAXGKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenoxy)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]acetamide
• IUPAC传统名: 2-(2-hydroxyphenoxy)-N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]acetamide
• 别名: 2-(2-hydroxyphenoxy)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.926749
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.268042
• LogD (pH = 7.4): 2.0347211
• Log P: 2.2809176
• 摩尔折射率: 102.835 cm^3
• 极化性: 39.789726 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.65
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8