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

• ChemBase编号: 842862
• 分子式: C17H16FN3O4
• 平均质量: 345.3250432
• 单一同位素质量: 345.11248423
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1coc(n1)COc1ccccc1F)C
• InChI: InChI=1S/C17H16FN3O4/c1-11-7-12(25-20-11)8-21(2)17(22)14-9-24-16(19-14)10-23-15-6-4-3-5-13(15)18/h3-7,9H,8,10H2,1-2H3
• InChIKey: ZLEDPAPCLQPRPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5220356
• LogD (pH = 7.4): 1.5220399
• Log P: 1.52204
• 摩尔折射率: 86.41 cm^3
• 极化性: 32.110188 Å^3
• 极化表面积: 81.6 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: 6
• 质子供体: 0
• Log P: 0.89
• LOG S: -3.18
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6