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

• ChemBase编号: 473313
• 分子式: C13H12N4O3
• 平均质量: 272.25938
• 单一同位素质量: 272.09094026
• SMILES: n1(c(=O)oc(c1C)C)Cc1oc(nn1)c1cnccc1
• Canonical SMILES: Cc1oc(=O)n(c1C)Cc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C13H12N4O3/c1-8-9(2)19-13(18)17(8)7-11-15-16-12(20-11)10-4-3-5-14-6-10/h3-6H,7H2,1-2H3
• InChIKey: PDTKMXDKHLKKLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20889314
• LogD (pH = 7.4): 0.21336004
• Log P: 0.21341735
• 摩尔折射率: 82.7396 cm^3
• 极化性: 26.855246 Å^3
• 极化表面积: 81.35 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: 0.47
• LOG S: -1.59
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 3