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

• ChemBase编号: 219913
• 分子式: C22H20N2O5
• 平均质量: 392.4046
• 单一同位素质量: 392.13722175
• SMILES: C1(=N/C(=C\c2cn(c3c2cccc3)C)/C(=O)O1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1=N/C(=C\c2cn(c3c2cccc3)C)/C(=O)O1
• InChI: InChI=1S/C22H20N2O5/c1-24-12-14(15-7-5-6-8-17(15)24)9-16-22(25)29-21(23-16)13-10-18(26-2)20(28-4)19(11-13)27-3/h5-12H,1-4H3/b16-9-
• InChIKey: XTBOMEZRLBICFP-SXGWCWSVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275823
• PubChem CID: 17571782

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6898024
• LogD (pH = 7.4): 3.6898024
• Log P: 3.6898024
• 摩尔折射率: 109.2014 cm^3
• 极化性: 42.37807 Å^3
• 极化表面积: 71.28 Å^2
• 可自由旋转的化学键: 5
• 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