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

• ChemBase编号: 193642
• 分子式: C18H15NO4
• 平均质量: 309.316
• 单一同位素质量: 309.10010797
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=NOC1=O)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\C(=O)ON=C1c1ccccc1
• InChI: InChI=1S/C18H15NO4/c1-21-15-9-8-12(11-16(15)22-2)10-14-17(19-23-18(14)20)13-6-4-3-5-7-13/h3-11H,1-2H3/b14-10-
• InChIKey: UEZHWVANBSLPDF-UVTDQMKNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249552
• PubChem CID: 809304

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.771233
• LogD (pH = 7.4): 3.7712772
• Log P: 3.7712777
• 摩尔折射率: 86.2072 cm^3
• 极化性: 32.90215 Å^3
• 极化表面积: 57.12 Å^2
• 可自由旋转的化学键: 4
• 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