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

• ChemBase编号: 182511
• 分子式: C21H21NO7
• 平均质量: 399.39394
• 单一同位素质量: 399.13180202
• SMILES: C1(=N/C(=C\c2c(cc(cc2)OC)OC)/C(=O)O1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)/C=C/1\N=C(OC1=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C21H21NO7/c1-24-14-7-6-12(16(11-14)25-2)8-15-21(23)29-20(22-15)13-9-17(26-3)19(28-5)18(10-13)27-4/h6-11H,1-5H3/b15-8-
• InChIKey: FUJQTYWNQCPIGB-NVNXTCNLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238421
• PubChem CID: 1712688

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.0520217
• LogD (pH = 7.4): 3.0520217
• Log P: 3.0520217
• 摩尔折射率: 106.1446 cm^3
• 极化性: 40.500515 Å^3
• 极化表面积: 84.81 Å^2
• 可自由旋转的化学键: 7
• 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