3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-diazinane-2,4-dione

• ChemBase编号: 447216
• 分子式: C13H12N4O3
• 平均质量: 272.25938
• 单一同位素质量: 272.09094026
• SMILES: N1(C(=O)NCCC1=O)Cc1nc(on1)c1ccccc1
• Canonical SMILES: O=C1CCNC(=O)N1Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C13H12N4O3/c18-11-6-7-14-13(19)17(11)8-10-15-12(20-16-10)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,14,19)
• InChIKey: YHYWJJYDCQDNBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-diazinane-2,4-dione
• 别名: 3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 13.012649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2057652
• LogD (pH = 7.4): 1.2057642
• Log P: 1.2057652
• 摩尔折射率: 80.4832 cm^3
• 极化性: 26.67233 Å^3
• 极化表面积: 88.33 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: 1
• Log P: -0.2
• LOG S: -2.33
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3