(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl N,N-diethylcarbamate

• ChemBase编号: 208262
• 分子式: C24H23NO5
• 平均质量: 405.44312
• 单一同位素质量: 405.15762284
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OC(=O)N(CC)CC)cc2
• Canonical SMILES: CCN(C(=O)Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O)CC
• InChI: InChI=1S/C24H23NO5/c1-4-25(5-2)24(27)29-18-10-11-19-21(14-18)30-22(23(19)26)13-17-12-16-8-6-7-9-20(16)28-15(17)3/h6-15H,4-5H2,1-3H3/b22-13-
• InChIKey: ZYKATCBQYQJHTA-XKZIYDEJSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl N,N-diethylcarbamate
• IUPAC传统名: (2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl N,N-diethylcarbamate

登记号

• PubChem SID: 164264172
• PubChem CID: 6216590

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9042444
• LogD (pH = 7.4): 3.9042444
• Log P: 3.9042444
• 摩尔折射率: 115.142 cm^3
• 极化性: 43.433884 Å^3
• 极化表面积: 65.07 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