3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase编号: 199014
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c1(c(=O)c2c(c(CN3CCCC3)c(cc2)O)oc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2CN1CCCC1)O
• InChI: InChI=1S/C22H23NO5/c1-26-19-8-5-14(11-20(19)27-2)17-13-28-22-15(21(17)25)6-7-18(24)16(22)12-23-9-3-4-10-23/h5-8,11,13,24H,3-4,9-10,12H2,1-2H3
• InChIKey: TZXDLAGDEKDERO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one

登记号

• PubChem SID: 164254924
• PubChem CID: 6053021

理论计算性质

• Acid pKa: 5.3139963
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5300883
• LogD (pH = 7.4): 1.7035089
• Log P: 1.7215785
• 摩尔折射率: 106.7312 cm^3
• 极化性: 40.911587 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5
• 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