3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(morpholin-4-ylmethyl)-2H-chromen-2-one

• ChemBase编号: 212881
• 分子式: C23H25NO6
• 平均质量: 411.4477
• 单一同位素质量: 411.16818753
• SMILES: c1(c(=O)oc2c(CN3CCOCC3)c(ccc2c1C)O)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1c(=O)oc2c(c1C)ccc(c2CN1CCOCC1)O)OC
• InChI: InChI=1S/C23H25NO6/c1-14-16-5-6-19(25)18(13-24-8-10-29-11-9-24)22(16)30-23(26)21(14)17-12-15(27-2)4-7-20(17)28-3/h4-7,12,25H,8-11,13H2,1-3H3
• InChIKey: CDDAJNATQBYONW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(morpholin-4-ylmethyl)-2H-chromen-2-one
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(morpholin-4-ylmethyl)chromen-2-one

登记号

• PubChem SID: 164268791
• PubChem CID: 6235986

理论计算性质

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 6.3186073
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6289294
• LogD (pH = 7.4): 2.1537225
• Log P: 2.28225
• 摩尔折射率: 112.8072 cm^3
• 极化性: 43.54175 Å^3
• 极化表面积: 77.46 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds