4-[2-(3,4-dimethoxyphenyl)-4H-chromen-4-ylidene]-2-methyl-4,5-dihydro-1,3-oxazol-5-one

• ChemBase编号: 209404
• 分子式: C21H17NO5
• 平均质量: 363.36338
• 单一同位素质量: 363.11067265
• SMILES: C\1(=C\2/C(=O)OC(=N2)C)/C=C(Oc2c1cccc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1=C/C(=C\2/N=C(OC2=O)C)/c2c(O1)cccc2
• InChI: InChI=1S/C21H17NO5/c1-12-22-20(21(23)26-12)15-11-18(27-16-7-5-4-6-14(15)16)13-8-9-17(24-2)19(10-13)25-3/h4-11H,1-3H3/b20-15-
• InChIKey: RJYXBEMFKLZCCX-HKWRFOASSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,4-dimethoxyphenyl)-4H-chromen-4-ylidene]-2-methyl-4,5-dihydro-1,3-oxazol-5-one
• IUPAC传统名: 4-[2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-2-methyl-1,3-oxazol-5-one

登记号

• PubChem SID: 164265314
• PubChem CID: 1786516

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7910352
• LogD (pH = 7.4): 2.7910352
• Log P: 2.7910352
• 摩尔折射率: 100.8743 cm^3
• 极化性: 38.211945 Å^3
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 3
• 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