N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(2-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 499076
• 分子式: C20H17FN4O3
• 平均质量: 380.3723832
• 单一同位素质量: 380.12846864
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1F)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H17FN4O3/c21-13-5-1-4-8-17(13)27-12-19-25-16(11-28-19)20(26)22-10-9-18-23-14-6-2-3-7-15(14)24-18/h1-8,11H,9-10,12H2,(H,22,26)(H,23,24)
• InChIKey: UNNITXITPCUMAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(2-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(2-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.662088
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2521782
• LogD (pH = 7.4): 2.4750328
• Log P: 2.4788847
• 摩尔折射率: 98.5392 cm^3
• 极化性: 38.53244 Å^3
• 极化表面积: 93.04 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: 2.69
• LOG S: -5.47
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7