8-[(diethylamino)methyl]-7-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase编号: 183832
• 分子式: C15H19NO3
• 平均质量: 261.31626
• 单一同位素质量: 261.13649347
• SMILES: c12c(c(ccc1c(cc(=O)o2)C)O)CN(CC)CC
• Canonical SMILES: CCN(Cc1c(O)ccc2c1oc(=O)cc2C)CC
• InChI: InChI=1S/C15H19NO3/c1-4-16(5-2)9-12-13(17)7-6-11-10(3)8-14(18)19-15(11)12/h6-8,17H,4-5,9H2,1-3H3
• InChIKey: LEZMQFRAVFKJCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(diethylamino)methyl]-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC传统名: 8-[(diethylamino)methyl]-7-hydroxy-4-methylchromen-2-one

登记号

• PubChem SID: 164239742
• PubChem CID: 5287343

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 6.621813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0180348
• LogD (pH = 7.4): 1.0276351
• Log P: 1.0636657
• 摩尔折射率: 75.8514 cm^3
• 极化性: 28.870575 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds