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

• ChemBase编号: 204353
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN(CC(C)C)CC(C)C
• Canonical SMILES: CC(CN(Cc1cc(=O)oc2c1cc(O)c(c2)C)CC(C)C)C
• InChI: InChI=1S/C19H27NO3/c1-12(2)9-20(10-13(3)4)11-15-7-19(22)23-18-6-14(5)17(21)8-16(15)18/h6-8,12-13,21H,9-11H2,1-5H3
• InChIKey: VQYVWSKUKYNANZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260263
• PubChem CID: 1768500

理论计算性质

• Acid pKa: 9.283976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7953616
• LogD (pH = 7.4): 1.9753956
• Log P: 3.5479572
• 摩尔折射率: 93.8426 cm^3
• 极化性: 36.166874 Å^3
• 极化表面积: 49.77 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