2-(3-fluorophenoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 503131
• 分子式: C16H15FN4O4
• 平均质量: 346.3131032
• 单一同位素质量: 346.1077332
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C16H15FN4O4/c1-10-13(20-25-19-10)7-21(2)16(22)14-8-24-15(18-14)9-23-12-5-3-4-11(17)6-12/h3-6,8H,7,9H2,1-2H3
• InChIKey: RXFQSDREJSDCRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9078106
• LogD (pH = 7.4): 0.9078106
• Log P: 0.9078106
• 摩尔折射率: 84.9389 cm^3
• 极化性: 31.30848 Å^3
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.5
• LOG S: -2.61
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6