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

• ChemBase编号: 209953
• 分子式: C23H25NO6
• 平均质量: 411.4477
• 单一同位素质量: 411.16818753
• SMILES: c12O/C(=C\c3cc(c(cc3)OC)OC)/C(=O)c1ccc(c2C)OC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)Oc1ccc2c(c1C)O/C(=C\c1ccc(c(c1)OC)OC)/C2=O)CC
• InChI: InChI=1S/C23H25NO6/c1-6-24(7-2)23(26)30-17-11-9-16-21(25)20(29-22(16)14(17)3)13-15-8-10-18(27-4)19(12-15)28-5/h8-13H,6-7H2,1-5H3/b20-13-
• InChIKey: OIIDZZXPJOMYTE-MOSHPQCFSA-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 N,N-diethylcarbamate
• IUPAC传统名: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl N,N-diethylcarbamate

登记号

• PubChem SID: 164265863
• PubChem CID: 1788828

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8350368
• LogD (pH = 7.4): 3.8350368
• Log P: 3.8350368
• 摩尔折射率: 114.1136 cm^3
• 极化性: 43.176823 Å^3
• 极化表面积: 74.3 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