(2Z)-5,6-dimethoxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-inden-1-one

• ChemBase编号: 228198
• 分子式: C21H22O6
• 平均质量: 370.39578
• 单一同位素质量: 370.14163842
• SMILES: C\1(=C/c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc(/C=C\2/Cc3c(C2=O)cc(c(c3)OC)OC)cc(c1OC)OC
• InChI: InChI=1S/C21H22O6/c1-23-16-10-13-9-14(20(22)15(13)11-17(16)24-2)6-12-7-18(25-3)21(27-5)19(8-12)26-4/h6-8,10-11H,9H2,1-5H3/b14-6-
• InChIKey: XGOGZOBCYBIIOZ-NSIKDUERSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-5,6-dimethoxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-inden-1-one
• IUPAC传统名: (2Z)-5,6-dimethoxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-3H-inden-1-one

登记号

• PubChem SID: 164284108
• PubChem CID: 20832230

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1026464
• LogD (pH = 7.4): 3.1026464
• Log P: 3.1026464
• 摩尔折射率: 102.1881 cm^3
• 极化性: 39.042538 Å^3
• 极化表面积: 63.22 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: Derivatives & analogs of Natural Compounds