5-{[2-(9H-fluoren-2-yl)-1H-imidazol-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 674217
• 分子式: C21H17N5O2
• 平均质量: 371.39198
• 单一同位素质量: 371.13822481
• SMILES: c1(nc(on1)Cn1c(ncc1)c1cc2c(c3c(C2)cccc3)cc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)Cn1ccnc1c1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C21H17N5O2/c1-22-21(27)19-24-18(28-25-19)12-26-9-8-23-20(26)14-6-7-17-15(11-14)10-13-4-2-3-5-16(13)17/h2-9,11H,10,12H2,1H3,(H,22,27)
• InChIKey: YJPPGWCMUMGNLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(9H-fluoren-2-yl)-1H-imidazol-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[2-(9H-fluoren-2-yl)imidazol-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[2-(9H-fluoren-2-yl)-1H-imidazol-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.692003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7094154
• LogD (pH = 7.4): 3.2754076
• Log P: 3.294406
• 摩尔折射率: 116.0182 cm^3
• 极化性: 40.530212 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -5.22
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4