(4Z)-2-(4-methoxyphenyl)-4-[(1-methyl-1H-indol-3-yl)methylidene]-4,5-dihydro-1,3-oxazol-5-one

• ChemBase编号: 220043
• 分子式: C20H16N2O3
• 平均质量: 332.35264
• 单一同位素质量: 332.11609238
• SMILES: N1=C(OC(=O)/C/1=C/c1cn(c2c1cccc2)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1=N/C(=C\c2cn(c3c2cccc3)C)/C(=O)O1
• InChI: InChI=1S/C20H16N2O3/c1-22-12-14(16-5-3-4-6-18(16)22)11-17-20(23)25-19(21-17)13-7-9-15(24-2)10-8-13/h3-12H,1-2H3/b17-11-
• InChIKey: VQCKUIULXCCPRT-BOPFTXTBSA-N

名称和登记号

名称

• IUPAC标准名: (4Z)-2-(4-methoxyphenyl)-4-[(1-methyl-1H-indol-3-yl)methylidene]-4,5-dihydro-1,3-oxazol-5-one
• IUPAC传统名: (4Z)-2-(4-methoxyphenyl)-4-[(1-methylindol-3-yl)methylidene]-1,3-oxazol-5-one

登记号

• PubChem SID: 164275953
• PubChem CID: 17571900

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0051446
• LogD (pH = 7.4): 4.005145
• Log P: 4.005145
• 摩尔折射率: 96.275 cm^3
• 极化性: 37.351685 Å^3
• 极化表面积: 52.82 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