8-[(dimethylamino)methyl]-7-hydroxy-4-methyl-3-phenyl-2H-chromen-2-one

• ChemBase编号: 223405
• 分子式: C19H19NO3
• 平均质量: 309.35906
• 单一同位素质量: 309.13649347
• SMILES: c12oc(=O)c(c(c2ccc(c1CN(C)C)O)C)c1ccccc1
• Canonical SMILES: CN(Cc1c(O)ccc2c1oc(=O)c(c2C)c1ccccc1)C
• InChI: InChI=1S/C19H19NO3/c1-12-14-9-10-16(21)15(11-20(2)3)18(14)23-19(22)17(12)13-7-5-4-6-8-13/h4-10,21H,11H2,1-3H3
• InChIKey: GXKUVMPKQJZEOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(dimethylamino)methyl]-7-hydroxy-4-methyl-3-phenyl-2H-chromen-2-one
• IUPAC传统名: 8-[(dimethylamino)methyl]-7-hydroxy-4-methyl-3-phenylchromen-2-one

登记号

• PubChem SID: 164279315
• PubChem CID: 7204944

理论计算性质

• Acid pKa: 6.558719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0687377
• LogD (pH = 7.4): 2.0651927
• Log P: 2.065372
• 摩尔折射率: 90.8063 cm^3
• 极化性: 34.852207 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 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