N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 673170
• 分子式: C15H17FN2O3
• 平均质量: 292.3054832
• 单一同位素质量: 292.12232063
• SMILES: c1(C(=O)N(Cc2c(F)cccc2)CCOC)ncoc1C
• Canonical SMILES: COCCN(C(=O)c1ncoc1C)Cc1ccccc1F
• InChI: InChI=1S/C15H17FN2O3/c1-11-14(17-10-21-11)15(19)18(7-8-20-2)9-12-5-3-4-6-13(12)16/h3-6,10H,7-9H2,1-2H3
• InChIKey: WLQHQGYOFNJPGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-(2-fluorobenzyl)-N-(2-methoxyethyl)-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6187408
• LogD (pH = 7.4): 1.6187408
• Log P: 1.6187408
• 摩尔折射率: 76.2894 cm^3
• 极化性: 28.313347 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 0.65
• LOG S: -1.89
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6