(2E)-1-(2-hydroxy-5-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

• ChemBase编号: 198187
• 分子式: C19H20O5
• 平均质量: 328.3591
• 单一同位素质量: 328.13107374
• SMILES: c1(C(=O)/C=C/c2cc(c(c(c2)OC)OC)OC)c(ccc(c1)C)O
• Canonical SMILES: COc1cc(/C=C/C(=O)c2cc(C)ccc2O)cc(c1OC)OC
• InChI: InChI=1S/C19H20O5/c1-12-5-7-15(20)14(9-12)16(21)8-6-13-10-17(22-2)19(24-4)18(11-13)23-3/h5-11,20H,1-4H3/b8-6+
• InChIKey: XNHZULULTMZKCX-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-(2-hydroxy-5-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-(2-hydroxy-5-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

登记号

• PubChem SID: 164254097
• PubChem CID: 5932664

理论计算性质

• Acid pKa: 8.54663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.27678
• LogD (pH = 7.4): 4.2474475
• Log P: 4.277168
• 摩尔折射率: 93.2887 cm^3
• 极化性: 35.256798 Å^3
• 极化表面积: 64.99 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