1-(2,4-dimethoxyphenyl)-2-(3,4-dimethoxyphenyl)ethan-1-one

• ChemBase编号: 184863
• 分子式: C18H20O5
• 平均质量: 316.3484
• 单一同位素质量: 316.13107374
• SMILES: c1(C(=O)Cc2cc(c(cc2)OC)OC)c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H20O5/c1-20-13-6-7-14(17(11-13)22-3)15(19)9-12-5-8-16(21-2)18(10-12)23-4/h5-8,10-11H,9H2,1-4H3
• InChIKey: SPQXXKXXNFEOAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethoxyphenyl)-2-(3,4-dimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-(2,4-dimethoxyphenyl)-2-(3,4-dimethoxyphenyl)ethanone

登记号

• PubChem SID: 164240773
• PubChem CID: 873120

理论计算性质

• Acid pKa: 15.817907
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.734548
• LogD (pH = 7.4): 2.734548
• Log P: 2.734548
• 摩尔折射率: 87.0355 cm^3
• 极化性: 33.73311 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: Rare Derivatives of Natural Compounds