5-(4-acetylphenoxymethyl)-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 380223
• 分子式: C25H20FN3O4
• 平均质量: 445.4424032
• 单一同位素质量: 445.14378436
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)NC(c1ccc(cc1)F)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccncc1)NC(=O)c1noc(c1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C25H20FN3O4/c1-16(30)17-4-8-21(9-5-17)32-15-22-14-23(29-33-22)25(31)28-24(19-10-12-27-13-11-19)18-2-6-20(26)7-3-18/h2-14,24H,15H2,1H3,(H,28,31)
• InChIKey: OKFGJUARVYLHAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetylphenoxymethyl)-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-acetylphenoxymethyl)-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-acetylphenoxy)methyl]-N-[(4-fluorophenyl)(4-pyridinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.224009
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1698697
• LogD (pH = 7.4): 3.2745829
• Log P: 3.2761512
• 摩尔折射率: 119.4141 cm^3
• 极化性: 44.81875 Å^3
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.04
• LOG S: -6.08
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 8