2-(2-fluorophenoxymethyl)-N-methyl-N-(2-methylprop-2-en-1-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 688726
• 分子式: C16H17FN2O3
• 平均质量: 304.3161832
• 单一同位素质量: 304.12232063
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)N(CC(=C)C)C
• Canonical SMILES: CC(=C)CN(C(=O)c1coc(n1)COc1ccccc1F)C
• InChI: InChI=1S/C16H17FN2O3/c1-11(2)8-19(3)16(20)13-9-22-15(18-13)10-21-14-7-5-4-6-12(14)17/h4-7,9H,1,8,10H2,2-3H3
• InChIKey: LMMSMGNQLOKALM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenoxymethyl)-N-methyl-N-(2-methylprop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-fluorophenoxymethyl)-N-methyl-N-(2-methylprop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-fluorophenoxy)methyl]-N-methyl-N-(2-methyl-2-propen-1-yl)-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): 2.3562613
• LogD (pH = 7.4): 2.3562613
• Log P: 2.3562613
• 摩尔折射率: 79.3311 cm^3
• 极化性: 29.948011 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: 1.62
• LOG S: -2.7
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6