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

• ChemBase编号: 334785
• 分子式: C25H21N3O4
• 平均质量: 427.45194
• 单一同位素质量: 427.15320617
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)NC(c1ccncc1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)C(=O)C)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C25H21N3O4/c1-17(29)18-7-9-21(10-8-18)31-16-22-15-23(28-32-22)25(30)27-24(19-5-3-2-4-6-19)20-11-13-26-14-12-20/h2-15,24H,16H2,1H3,(H,27,30)
• InChIKey: MEXXHPYMUINFMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.219718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0271678
• LogD (pH = 7.4): 3.1318808
• Log P: 3.1334493
• 摩尔折射率: 119.1977 cm^3
• 极化性: 45.124477 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: 2.89
• LOG S: -5.72
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 8