(2Z)-6-[(2-methylprop-2-en-1-yl)oxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 201844
• 分子式: C22H22O6
• 平均质量: 382.40648
• 单一同位素质量: 382.14163842
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=C)C)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OCC(=C)C)cc(c1OC)OC
• InChI: InChI=1S/C22H22O6/c1-13(2)12-27-15-6-7-16-17(11-15)28-18(21(16)23)8-14-9-19(24-3)22(26-5)20(10-14)25-4/h6-11H,1,12H2,2-5H3/b18-8-
• InChIKey: AQOMMKMSLNJVSZ-LSCVHKIXSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-6-[(2-methylprop-2-en-1-yl)oxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-6-[(2-methylprop-2-en-1-yl)oxy]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

登记号

• PubChem SID: 164257754
• PubChem CID: 1762337

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5462003
• LogD (pH = 7.4): 3.5462003
• Log P: 3.5462003
• 摩尔折射率: 106.3438 cm^3
• 极化性: 40.63172 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 7
• 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