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

• ChemBase编号: 459380
• 分子式: C19H17FN2O3
• 平均质量: 340.3482832
• 单一同位素质量: 340.12232063
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCc1c(C)cccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NCc1ccccc1C
• InChI: InChI=1S/C19H17FN2O3/c1-13-5-2-3-6-14(13)10-21-19(23)17-11-25-18(22-17)12-24-16-8-4-7-15(20)9-16/h2-9,11H,10,12H2,1H3,(H,21,23)
• InChIKey: UODJKMBERJGUIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.199075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3958685
• LogD (pH = 7.4): 3.3958626
• Log P: 3.3958685
• 摩尔折射率: 90.6435 cm^3
• 极化性: 34.15121 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 4.02
• LOG S: -4.93
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6