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

• ChemBase编号: 784676
• 分子式: C10H12N4O3
• 平均质量: 236.22728
• 单一同位素质量: 236.09094026
• SMILES: c1(C(=O)N(Cc2onc(c2)CC)C)nonc1
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1nonc1)C
• InChI: InChI=1S/C10H12N4O3/c1-3-7-4-8(16-12-7)6-14(2)10(15)9-5-11-17-13-9/h4-5H,3,6H2,1-2H3
• InChIKey: IEARVJVMIXUOAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-N-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): 0.086856246
• LogD (pH = 7.4): 0.086859465
• Log P: 0.0868595
• 摩尔折射率: 60.0789 cm^3
• 极化性: 21.33963 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: 0.23
• LOG S: -2.43
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4