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

• ChemBase编号: 361780
• 分子式: C20H15N3O3
• 平均质量: 345.3514
• 单一同位素质量: 345.11134136
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C20H15N3O3/c24-19(17-11-18(26-23-17)14-7-3-1-4-8-14)21-12-16-13-25-20(22-16)15-9-5-2-6-10-15/h1-11,13H,12H2,(H,21,24)
• InChIKey: KABDDCOEIPEJDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.495376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.13779
• LogD (pH = 7.4): 3.1377878
• Log P: 3.137791
• 摩尔折射率: 106.0182 cm^3
• 极化性: 37.798004 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.16
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5