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

• ChemBase编号: 201602
• 分子式: C20H19NO6
• 平均质量: 369.36796
• 单一同位素质量: 369.12123733
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)N(C)C)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)N(C)C
• InChI: InChI=1S/C20H19NO6/c1-21(2)20(23)26-13-6-7-14-16(11-13)27-18(19(14)22)10-12-5-8-15(24-3)17(9-12)25-4/h5-11H,1-4H3/b18-10-
• InChIKey: KSXIVZIHPNZPOI-ZDLGFXPLSA-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-dimethylcarbamate
• IUPAC传统名: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl N,N-dimethylcarbamate

登记号

• PubChem SID: 164257512
• PubChem CID: 1760540

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6079993
• LogD (pH = 7.4): 2.6079993
• Log P: 2.6079993
• 摩尔折射率: 99.5752 cm^3
• 极化性: 37.74219 Å^3
• 极化表面积: 74.3 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