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

• ChemBase编号: 184483
• 分子式: C16H11NO3
• 平均质量: 265.26344
• 单一同位素质量: 265.07389322
• SMILES: N1=C(OC(=O)/C/1=C/c1ccc(cc1)O)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)/C=C/1\N=C(OC1=O)c1ccccc1
• InChI: InChI=1S/C16H11NO3/c18-13-8-6-11(7-9-13)10-14-16(19)20-15(17-14)12-4-2-1-3-5-12/h1-10,18H/b14-10-
• InChIKey: GOSVXNVSKHMEIP-UVTDQMKNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240393
• PubChem CID: 1551587

理论计算性质

• Acid pKa: 9.203375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5367272
• LogD (pH = 7.4): 3.5300777
• Log P: 3.5368128
• 摩尔折射率: 75.8095 cm^3
• 极化性: 28.461187 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