4,5-dimethyl-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,3-oxazol-2-one

• ChemBase编号: 547846
• 分子式: C14H13N3O3
• 平均质量: 271.27132
• 单一同位素质量: 271.09569129
• SMILES: n1(c(=O)oc(c1C)C)Cc1nc(on1)c1ccccc1
• Canonical SMILES: Cc1oc(=O)n(c1C)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C14H13N3O3/c1-9-10(2)19-14(18)17(9)8-12-15-13(20-16-12)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
• InChIKey: YFMREBSGSUCVTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,3-oxazol-2-one
• IUPAC传统名: 4,5-dimethyl-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-oxazol-2-one
• 别名: 4,5-dimethyl-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-oxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9200678
• LogD (pH = 7.4): 2.9200678
• Log P: 2.9200678
• 摩尔折射率: 84.7707 cm^3
• 极化性: 27.71556 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.69
• 极化表面积: 74.06 Å^2
• 可自由旋转的化学键: 3