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

• ChemBase编号: 401608
• 分子式: C14H13N5O3
• 平均质量: 299.28472
• 单一同位素质量: 299.1018393
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ccccc2)C)nonc1C
• Canonical SMILES: CN(C(=O)c1nonc1C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C14H13N5O3/c1-9-12(17-22-16-9)14(20)19(2)8-11-15-13(18-21-11)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
• InChIKey: AZGMZJJLTVEHPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6243359
• LogD (pH = 7.4): 1.6243359
• Log P: 1.6243359
• 摩尔折射率: 89.4867 cm^3
• 极化性: 28.804802 Å^3
• 极化表面积: 98.15 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: 7
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.32
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 4