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

• ChemBase编号: 210532
• 分子式: C24H27NO7
• 平均质量: 441.47368
• 单一同位素质量: 441.17875221
• SMILES: c12O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C(=O)c1ccc(c2C)OC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)Oc1ccc2c(c1C)O/C(=C\c1cc(OC)c(c(c1)OC)OC)/C2=O)CC
• InChI: InChI=1S/C24H27NO7/c1-7-25(8-2)24(27)32-17-10-9-16-21(26)18(31-22(16)14(17)3)11-15-12-19(28-4)23(30-6)20(13-15)29-5/h9-13H,7-8H2,1-6H3/b18-11-
• InChIKey: XGYFQZUBVOQLFN-WQRHYEAKSA-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-diethylcarbamate
• IUPAC传统名: (2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl N,N-diethylcarbamate

登记号

• PubChem SID: 164266442
• PubChem CID: 1793232

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6773653
• LogD (pH = 7.4): 3.6773653
• Log P: 3.6773653
• 摩尔折射率: 120.5768 cm^3
• 极化性: 45.71388 Å^3
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 8
• 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