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

• ChemBase编号: 526784
• 分子式: C18H14F2N2O3
• 平均质量: 344.3121664
• 单一同位素质量: 344.09724876
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NCc1c(F)cccc1
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C18H14F2N2O3/c19-13-5-7-14(8-6-13)24-11-17-22-16(10-25-17)18(23)21-9-12-3-1-2-4-15(12)20/h1-8,10H,9,11H2,(H,21,23)
• InChIKey: GLJTWASKWIUGKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.101261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.025149
• LogD (pH = 7.4): 3.0251415
• Log P: 3.025149
• 摩尔折射率: 85.8187 cm^3
• 极化性: 32.14299 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: 3.71
• LOG S: -4.82
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6