(4Z)-4-[(4-hydroxyphenyl)methylidene]-3-phenyl-4,5-dihydro-1,2-oxazol-5-one

• ChemBase编号: 193599
• 分子式: C16H11NO3
• 平均质量: 265.26344
• 单一同位素质量: 265.07389322
• SMILES: C\1(=C\c2ccc(cc2)O)/C(=NOC1=O)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)/C=C/1\C(=O)ON=C1c1ccccc1
• InChI: InChI=1S/C16H11NO3/c18-13-8-6-11(7-9-13)10-14-15(17-20-16(14)19)12-4-2-1-3-5-12/h1-10,18H/b14-10-
• InChIKey: DLOHWMLYAYFFKK-UVTDQMKNSA-N

名称和登记号

名称

• IUPAC标准名: (4Z)-4-[(4-hydroxyphenyl)methylidene]-3-phenyl-4,5-dihydro-1,2-oxazol-5-one
• IUPAC传统名: (4Z)-4-[(4-hydroxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one

登记号

• PubChem SID: 164249509
• PubChem CID: 5391637

理论计算性质

• Acid pKa: 9.302532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7829351
• LogD (pH = 7.4): 3.777685
• Log P: 3.7830548
• 摩尔折射率: 75.2617 cm^3
• 极化性: 28.466719 Å^3
• 极化表面积: 58.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds