2-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 526676
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: n1c(noc1C(C)C)CN(C(=O)Cc1c(onc1C)C)C
• Canonical SMILES: CN(C(=O)Cc1c(C)noc1C)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C14H20N4O3/c1-8(2)14-15-12(17-21-14)7-18(5)13(19)6-11-9(3)16-20-10(11)4/h8H,6-7H2,1-5H3
• InChIKey: SATXEWYGVDSBIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5292414
• LogD (pH = 7.4): 1.5292882
• Log P: 1.5292888
• 摩尔折射率: 78.5459 cm^3
• 极化性: 28.65702 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.69
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5