N-[4-(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-imidazol-2-yl)phenyl]acetamide

• ChemBase编号: 598305
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1(c(ncc1)c1ccc(NC(=O)C)cc1)Cc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)Cn1ccnc1c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C17H19N5O3/c1-12(23)19-14-5-3-13(4-6-14)17-18-8-9-22(17)11-16-20-15(21-25-16)7-10-24-2/h3-6,8-9H,7,10-11H2,1-2H3,(H,19,23)
• InChIKey: KOHVASYIHPIXMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-imidazol-2-yl)phenyl]acetamide
• IUPAC传统名: N-[4-(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}imidazol-2-yl)phenyl]acetamide
• 别名: N-[4-(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-imidazol-2-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.003261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0212483
• LogD (pH = 7.4): 1.6001599
• Log P: 1.6201897
• 摩尔折射率: 104.207 cm^3
• 极化性: 34.9185 Å^3
• 极化表面积: 95.07 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: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.12
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7