2-(3-fluorophenoxymethyl)-N-[(3-methoxyphenyl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 713313
• 分子式: C19H17FN2O4
• 平均质量: 356.3476832
• 单一同位素质量: 356.11723525
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C19H17FN2O4/c1-24-15-6-2-4-13(8-15)10-21-19(23)17-11-26-18(22-17)12-25-16-7-3-5-14(20)9-16/h2-9,11H,10,12H2,1H3,(H,21,23)
• InChIKey: PSQQAWUTGZNZDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.173387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7247758
• LogD (pH = 7.4): 2.7247696
• Log P: 2.724776
• 摩尔折射率: 92.0655 cm^3
• 极化性: 34.93843 Å^3
• 极化表面积: 73.59 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: 1
• Log P: 3.49
• LOG S: -4.46
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6