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

• ChemBase编号: 199455
• 分子式: C21H21NO7
• 平均质量: 399.39394
• 单一同位素质量: 399.13180202
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)N(C)C)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OC(=O)N(C)C)cc(c1OC)OC
• InChI: InChI=1S/C21H21NO7/c1-22(2)21(24)28-13-6-7-14-15(11-13)29-16(19(14)23)8-12-9-17(25-3)20(27-5)18(10-12)26-4/h6-11H,1-5H3/b16-8-
• InChIKey: NCLCARHFJCEOBR-PXNMLYILSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255365
• PubChem CID: 1755469

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: 40.284477 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