(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl methanesulfonate

• ChemBase编号: 208076
• 分子式: C19H18O7S
• 平均质量: 390.40702
• 单一同位素质量: 390.07732392
• SMILES: c12O/C(=C\c3cc(c(cc3)OC)OC)/C(=O)c1ccc(c2C)OS(=O)(=O)C
• Canonical SMILES: COc1ccc(cc1OC)/C=C/1\Oc2c(C1=O)ccc(c2C)OS(=O)(=O)C
• InChI: InChI=1S/C19H18O7S/c1-11-14(26-27(4,21)22)8-6-13-18(20)17(25-19(11)13)10-12-5-7-15(23-2)16(9-12)24-3/h5-10H,1-4H3/b17-10-
• InChIKey: LDWOXCFDPQPICB-YVLHZVERSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl methanesulfonate
• IUPAC传统名: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl methanesulfonate

登记号

• PubChem SID: 164263986
• PubChem CID: 1782613

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.502653
• LogD (pH = 7.4): 2.502653
• Log P: 2.502653
• 摩尔折射率: 99.7473 cm^3
• 极化性: 38.819427 Å^3
• 极化表面积: 88.13 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