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

• ChemBase编号: 227354
• 分子式: C21H22O6
• 平均质量: 370.39578
• 单一同位素质量: 370.14163842
• SMILES: C\1(=C/c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1c(OC)ccc(c1OC)/C=C\1/Cc2c(C1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H22O6/c1-23-16-7-6-12(20(26-4)21(16)27-5)8-14-9-13-10-17(24-2)18(25-3)11-15(13)19(14)22/h6-8,10-11H,9H2,1-5H3/b14-8-
• InChIKey: KLDCRAOJJFKMSN-ZSOIEALJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283264
• PubChem CID: 71754484

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: 39.04397 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