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

• ChemBase编号: 664394
• 分子式: C15H14N4O3
• 平均质量: 298.29666
• 单一同位素质量: 298.10659033
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccccc2)C)nonc1C
• Canonical SMILES: CN(C(=O)c1nonc1C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C15H14N4O3/c1-10-14(18-22-16-10)15(20)19(2)9-12-8-13(17-21-12)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
• InChIKey: WFNMHVQWCKCDCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.419399
• LogD (pH = 7.4): 1.4193994
• Log P: 1.4193994
• 摩尔折射率: 80.2162 cm^3
• 极化性: 30.284195 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.49
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4