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

• ChemBase编号: 863986
• 分子式: C21H17N3O3
• 平均质量: 359.37798
• 单一同位素质量: 359.12699142
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1onc(c1)c1ccccc1)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C21H17N3O3/c1-24(14-17-12-19(26-22-17)16-10-6-3-7-11-16)21(25)20-13-18(23-27-20)15-8-4-2-5-9-15/h2-13H,14H2,1H3
• InChIKey: WEMKIGFAEWYLOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3265767
• LogD (pH = 7.4): 3.3265774
• Log P: 3.3265774
• 摩尔折射率: 101.5596 cm^3
• 极化性: 40.32808 Å^3
• 极化表面积: 72.37 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: 0
• Log P: 1.24
• LOG S: -2.88
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5