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

• ChemBase编号: 745907
• 分子式: C16H16N2O3
• 平均质量: 284.30984
• 单一同位素质量: 284.11609238
• SMILES: n1(c(=O)oc(c1C)C)Cc1cc(no1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)Cn1c(=O)oc(c1C)C
• InChI: InChI=1S/C16H16N2O3/c1-10-4-6-13(7-5-10)15-8-14(21-17-15)9-18-11(2)12(3)20-16(18)19/h4-8H,9H2,1-3H3
• InChIKey: HYEWMSAYBDYMIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1827564
• LogD (pH = 7.4): 3.182757
• Log P: 3.182757
• 摩尔折射率: 80.6672 cm^3
• 极化性: 30.999197 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.53
• 极化表面积: 61.17 Å^2
• 可自由旋转的化学键: 3