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

• ChemBase编号: 678213
• 分子式: C12H16N4O3
• 平均质量: 264.28044
• 单一同位素质量: 264.12224039
• SMILES: c1(cc(no1)C(C)C)C(=O)N(Cc1nc(no1)C)C
• Canonical SMILES: Cc1noc(n1)CN(C(=O)c1onc(c1)C(C)C)C
• InChI: InChI=1S/C12H16N4O3/c1-7(2)9-5-10(18-15-9)12(17)16(4)6-11-13-8(3)14-19-11/h5,7H,6H2,1-4H3
• InChIKey: BVZVBLVOTVPMRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1719029
• LogD (pH = 7.4): 1.1719035
• Log P: 1.1719035
• 摩尔折射率: 69.2223 cm^3
• 极化性: 24.892149 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: -0.87
• LOG S: -1.7
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4