(2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl N,N-dimethylcarbamate

• ChemBase编号: 209902
• 分子式: C22H23NO7
• 平均质量: 413.42052
• 单一同位素质量: 413.14745208
• SMILES: c12O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C(=O)c1ccc(c2C)OC(=O)N(C)C
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3C)OC(=O)N(C)C)cc(c1OC)OC
• InChI: InChI=1S/C22H23NO7/c1-12-15(30-22(25)23(2)3)8-7-14-19(24)16(29-20(12)14)9-13-10-17(26-4)21(28-6)18(11-13)27-5/h7-11H,1-6H3/b16-9-
• InChIKey: OUXPUMKCKDDYRP-SXGWCWSVSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl N,N-dimethylcarbamate
• IUPAC传统名: (2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl N,N-dimethylcarbamate

登记号

• PubChem SID: 164265812
• PubChem CID: 1788663

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9637494
• LogD (pH = 7.4): 2.9637494
• Log P: 2.9637494
• 摩尔折射率: 111.0796 cm^3
• 极化性: 42.045265 Å^3
• 极化表面积: 83.53 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