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

• ChemBase编号: 201595
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)N(CC)CC)cc2
• Canonical SMILES: CCN(C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(c(c1)OC)OC)/C2=O)CC
• InChI: InChI=1S/C22H23NO6/c1-5-23(6-2)22(25)28-15-8-9-16-18(13-15)29-20(21(16)24)12-14-7-10-17(26-3)19(11-14)27-4/h7-13H,5-6H2,1-4H3/b20-12-
• InChIKey: GMDXRYZCZHWBII-NDENLUEZSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl N,N-diethylcarbamate
• IUPAC传统名: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl N,N-diethylcarbamate

登记号

• PubChem SID: 164257505
• PubChem CID: 1760507

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3216152
• LogD (pH = 7.4): 3.3216152
• Log P: 3.3216152
• 摩尔折射率: 109.0724 cm^3
• 极化性: 41.413296 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