4-(3,4-dimethoxyphenyl)-4-oxo-2-(3,4,5-trimethoxyphenyl)butanenitrile

• ChemBase编号: 187971
• 分子式: C21H23NO6
• 平均质量: 385.41042
• 单一同位素质量: 385.15253746
• SMILES: c1(c(cc(cc1OC)C(C#N)CC(=O)c1cc(c(cc1)OC)OC)OC)OC
• Canonical SMILES: N#CC(c1cc(OC)c(c(c1)OC)OC)CC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H23NO6/c1-24-17-7-6-13(9-18(17)25-2)16(23)8-15(12-22)14-10-19(26-3)21(28-5)20(11-14)27-4/h6-7,9-11,15H,8H2,1-5H3
• InChIKey: NEPBDEDAABKOQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dimethoxyphenyl)-4-oxo-2-(3,4,5-trimethoxyphenyl)butanenitrile
• IUPAC传统名: 4-(3,4-dimethoxyphenyl)-4-oxo-2-(3,4,5-trimethoxyphenyl)butanenitrile

登记号

• PubChem SID: 164243881
• PubChem CID: 3451871

理论计算性质

• Acid pKa: 11.769804
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.3021386
• LogD (pH = 7.4): 2.3021204
• Log P: 2.3021388
• 摩尔折射率: 103.3189 cm^3
• 极化性: 39.80343 Å^3
• 极化表面积: 87.01 Å^2
• 可自由旋转的化学键: 9
• 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