(2E)-1-(2,4-dimethoxy-6-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

• ChemBase编号: 222917
• 分子式: C20H22O5
• 平均质量: 342.38568
• 单一同位素质量: 342.1467238
• SMILES: c1(c(cc(cc1C)OC)OC)C(=O)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(C)c(c(c1)OC)C(=O)/C=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H22O5/c1-13-10-15(22-2)12-19(25-5)20(13)16(21)8-6-14-7-9-17(23-3)18(11-14)24-4/h6-12H,1-5H3/b8-6+
• InChIKey: NDSTWGBLFZTKBG-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-(2,4-dimethoxy-6-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-(2,4-dimethoxy-6-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

登记号

• PubChem SID: 164278827
• PubChem CID: 12195770

理论计算性质

• Acid pKa: 16.765343
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7730618
• LogD (pH = 7.4): 3.7730618
• Log P: 3.7730618
• 摩尔折射率: 97.771 cm^3
• 极化性: 37.16752 Å^3
• 极化表面积: 53.99 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: Derivatives & analogs of Natural Compounds