2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-4-oxobutanenitrile

• ChemBase编号: 198480
• 分子式: C19H19NO4
• 平均质量: 325.35846
• 单一同位素质量: 325.13140809
• SMILES: C(=O)(CC(c1cc(c(cc1)OC)OC)C#N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CC(c1ccc(c(c1)OC)OC)C#N
• InChI: InChI=1S/C19H19NO4/c1-22-16-7-4-13(5-8-16)17(21)10-15(12-20)14-6-9-18(23-2)19(11-14)24-3/h4-9,11,15H,10H2,1-3H3
• InChIKey: LCDFAMVXGUUCEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-4-oxobutanenitrile
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-4-oxobutanenitrile

登记号

• PubChem SID: 164254390
• PubChem CID: 3796399

理论计算性质

• Acid pKa: 12.11315
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6174812
• LogD (pH = 7.4): 2.617473
• Log P: 2.6174815
• 摩尔折射率: 90.3925 cm^3
• 极化性: 34.735306 Å^3
• 极化表面积: 68.55 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: Rare Derivatives of Natural Compounds