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

• ChemBase编号: 554447
• 分子式: C11H14N4O3
• 平均质量: 250.25386
• 单一同位素质量: 250.10659033
• SMILES: c1(C(=O)N(Cc2nnc(o2)C)C)c(onc1C)C
• Canonical SMILES: Cc1nnc(o1)CN(C(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C11H14N4O3/c1-6-10(7(2)18-14-6)11(16)15(4)5-9-13-12-8(3)17-9/h5H2,1-4H3
• InChIKey: OZMDXFSYZBABBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1311501
• LogD (pH = 7.4): -1.131141
• Log P: -1.1311408
• 摩尔折射率: 65.4189 cm^3
• 极化性: 23.001154 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.09
• LOG S: -1.41
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 3