(4E)-4-[(4-methoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazol-5-one

• ChemBase编号: 181079
• 分子式: C20H19NO6
• 平均质量: 369.36796
• 单一同位素质量: 369.12123733
• SMILES: C1(=N/C(=C/c2ccc(cc2)OC)/C(=O)O1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1ccc(cc1)/C=C\1/N=C(OC1=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C20H19NO6/c1-23-14-7-5-12(6-8-14)9-15-20(22)27-19(21-15)13-10-16(24-2)18(26-4)17(11-13)25-3/h5-11H,1-4H3/b15-9+
• InChIKey: CVLGHPQLNQKPDW-OQLLNIDSSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-4-[(4-methoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazol-5-one
• IUPAC传统名: (4E)-4-[(4-methoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one

登记号

• PubChem SID: 164236989
• PubChem CID: 1241387

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.209693
• LogD (pH = 7.4): 3.2096932
• Log P: 3.2096932
• 摩尔折射率: 99.6814 cm^3
• 极化性: 37.96016 Å^3
• 极化表面积: 75.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds