3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one

• ChemBase编号: 213103
• 分子式: C23H25NO5
• 平均质量: 395.4483
• 单一同位素质量: 395.17327291
• SMILES: c1(c(=O)oc2c(CN3CCCC3)c(ccc2c1C)O)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1c(=O)oc2c(c1C)ccc(c2CN1CCCC1)O
• InChI: InChI=1S/C23H25NO5/c1-14-16-8-9-19(25)18(13-24-10-4-5-11-24)22(16)29-23(26)21(14)17-7-6-15(27-2)12-20(17)28-3/h6-9,12,25H,4-5,10-11,13H2,1-3H3
• InChIKey: NAABCJZEFYMJAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one
• IUPAC传统名: 3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one

登记号

• PubChem SID: 164269013
• PubChem CID: 6236055

理论计算性质

• Acid pKa: 6.558277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0766919
• LogD (pH = 7.4): 2.0768495
• Log P: 2.10758
• 摩尔折射率: 111.2737 cm^3
• 极化性: 42.838478 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 4
• 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