(2Z)-6-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 208664
• 分子式: C29H24O7
• 平均质量: 484.49666
• 单一同位素质量: 484.15220311
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OCC(=O)c1cc(c(cc1)OC)OC)cc2
• Canonical SMILES: COc1cc(ccc1OC)C(=O)COc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
• InChI: InChI=1S/C29H24O7/c1-17-20(12-19-6-4-5-7-24(19)35-17)14-28-29(31)22-10-9-21(15-26(22)36-28)34-16-23(30)18-8-11-25(32-2)27(13-18)33-3/h4-15,17H,16H2,1-3H3/b28-14-
• InChIKey: XALGFQUQBPXFIW-MUXKCCDJSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-6-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-6-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one

登记号

• PubChem SID: 164264574
• PubChem CID: 16402363

理论计算性质

• Acid pKa: 16.717453
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.2287693
• LogD (pH = 7.4): 4.2287693
• Log P: 4.2287693
• 摩尔折射率: 135.3336 cm^3
• 极化性: 51.39075 Å^3
• 极化表面积: 80.29 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