N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-4-(4-methoxyphenoxy)benzamide

• ChemBase编号: 861035
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(n(ccn1)C)C(CNC(=O)c1ccc(Oc2ccc(cc2)OC)cc1)O
• Canonical SMILES: COc1ccc(cc1)Oc1ccc(cc1)C(=O)NCC(c1nccn1C)O
• InChI: InChI=1S/C20H21N3O4/c1-23-12-11-21-19(23)18(24)13-22-20(25)14-3-5-16(6-4-14)27-17-9-7-15(26-2)8-10-17/h3-12,18,24H,13H2,1-2H3,(H,22,25)
• InChIKey: FUWHZPNQGRKCNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.184349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4633745
• LogD (pH = 7.4): 1.8072584
• Log P: 1.814878
• 摩尔折射率: 100.5658 cm^3
• 极化性: 38.48647 Å^3
• 极化表面积: 85.61 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: 5
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.36
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7