3-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 543211
• 分子式: C15H15N3O3
• 平均质量: 285.2979
• 单一同位素质量: 285.11134136
• SMILES: N1(C(=O)NCCC1=O)Cc1cc(no1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C15H15N3O3/c1-10-2-4-11(5-3-10)13-8-12(21-17-13)9-18-14(19)6-7-16-15(18)20/h2-5,8H,6-7,9H2,1H3,(H,16,20)
• InChIKey: VTJHCGVEOPQTQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.110637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5659846
• LogD (pH = 7.4): 1.5659842
• Log P: 1.5659851
• 摩尔折射率: 76.3797 cm^3
• 极化性: 29.924896 Å^3
• 极化表面积: 75.44 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: 1
• Log P: -0.39
• LOG S: -2.26
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3