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

• ChemBase编号: 199713
• 分子式: C21H21NO7
• 平均质量: 399.39394
• 单一同位素质量: 399.13180202
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)N(C)C)cc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)N(C)C)OC
• InChI: InChI=1S/C21H21NO7/c1-22(2)21(24)28-13-6-7-14-16(10-13)29-19(20(14)23)9-12-8-17(26-4)18(27-5)11-15(12)25-3/h6-11H,1-5H3/b19-9-
• InChIKey: JIKOCLAQITXUPA-OCKHKDLRSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl N,N-dimethylcarbamate
• IUPAC传统名: (2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl N,N-dimethylcarbamate

登记号

• PubChem SID: 164255623
• PubChem CID: 1755981

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.450328
• LogD (pH = 7.4): 2.450328
• Log P: 2.450328
• 摩尔折射率: 106.0384 cm^3
• 极化性: 40.28363 Å^3
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 6
• 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