4-{[benzyl(methyl)amino]methyl}-6-hydroxy-7-methyl-2H-chromen-2-one

• ChemBase编号: 207636
• 分子式: C19H19NO3
• 平均质量: 309.35906
• 单一同位素质量: 309.13649347
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1cc(=O)oc2c1cc(O)c(c2)C)Cc1ccccc1
• InChI: InChI=1S/C19H19NO3/c1-13-8-18-16(10-17(13)21)15(9-19(22)23-18)12-20(2)11-14-6-4-3-5-7-14/h3-10,21H,11-12H2,1-2H3
• InChIKey: PHKVHRNLUBIQSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[benzyl(methyl)amino]methyl}-6-hydroxy-7-methyl-2H-chromen-2-one
• IUPAC传统名: 4-{[benzyl(methyl)amino]methyl}-6-hydroxy-7-methylchromen-2-one

登记号

• PubChem SID: 164263546
• PubChem CID: 1780427

理论计算性质

• Acid pKa: 9.717966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.120371
• LogD (pH = 7.4): 2.8594375
• Log P: 3.3380184
• 摩尔折射率: 90.9668 cm^3
• 极化性: 34.71161 Å^3
• 极化表面积: 49.77 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