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

• ChemBase编号: 189780
• 分子式: C24H29NO3
• 平均质量: 379.49196
• 单一同位素质量: 379.21474379
• SMILES: c12c(CN(CC(C)C)CC(C)C)c(ccc1c(cc(=O)o2)c1ccccc1)O
• Canonical SMILES: CC(CN(Cc1c(O)ccc2c1oc(=O)cc2c1ccccc1)CC(C)C)C
• InChI: InChI=1S/C24H29NO3/c1-16(2)13-25(14-17(3)4)15-21-22(26)11-10-19-20(12-23(27)28-24(19)21)18-8-6-5-7-9-18/h5-12,16-17,26H,13-15H2,1-4H3
• InChIKey: NBWDJIAAGSPKRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[bis(2-methylpropyl)amino]methyl}-7-hydroxy-4-phenyl-2H-chromen-2-one
• IUPAC传统名: 8-{[bis(2-methylpropyl)amino]methyl}-7-hydroxy-4-phenylchromen-2-one

登记号

• PubChem SID: 164245690
• PubChem CID: 5449004

理论计算性质

• Log P: 3.9625893
• 摩尔折射率: 123.1133 cm^3
• 极化性: 44.001053 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 6.0946913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2866175
• LogD (pH = 7.4): 3.9461737

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds