8-{[benzyl(methyl)amino]methyl}-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase编号: 212093
• 分子式: C27H27NO5
• 平均质量: 445.50698
• 单一同位素质量: 445.18892297
• SMILES: c1(c(=O)oc2c(CN(Cc3ccccc3)C)c(ccc2c1C)O)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1c(=O)oc2c(c1C)ccc(c2CN(Cc1ccccc1)C)O
• InChI: InChI=1S/C27H27NO5/c1-17-20-12-13-23(29)22(16-28(2)15-18-8-6-5-7-9-18)26(20)33-27(30)25(17)21-11-10-19(31-3)14-24(21)32-4/h5-14,29H,15-16H2,1-4H3
• InChIKey: MHASVPYIKQZVJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[benzyl(methyl)amino]methyl}-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC传统名: 8-{[benzyl(methyl)amino]methyl}-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one

登记号

• PubChem SID: 164268003
• PubChem CID: 6217453

理论计算性质

• Acid pKa: 6.552702
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4959671
• LogD (pH = 7.4): 3.4868844
• Log P: 3.4810643
• 摩尔折射率: 128.3453 cm^3
• 极化性: 49.477055 Å^3
• 极化表面积: 68.23 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