1-{3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl}-2-phenylethan-1-one

• ChemBase编号: 223182
• 分子式: C17H19NO3
• 平均质量: 285.33766
• 单一同位素质量: 285.13649347
• SMILES: c1(c(c(C(=O)Cc2ccccc2)ccc1O)O)CN(C)C
• Canonical SMILES: CN(Cc1c(O)ccc(c1O)C(=O)Cc1ccccc1)C
• InChI: InChI=1S/C17H19NO3/c1-18(2)11-14-15(19)9-8-13(17(14)21)16(20)10-12-6-4-3-5-7-12/h3-9,19,21H,10-11H2,1-2H3
• InChIKey: OWQUSNPCWARKSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl}-2-phenylethan-1-one
• IUPAC传统名: 1-{3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl}-2-phenylethanone

登记号

• PubChem SID: 164279092
• PubChem CID: 30858739

理论计算性质

• Acid pKa: 6.7010894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.95766807
• LogD (pH = 7.4): 2.0563638
• Log P: 2.0575721
• 摩尔折射率: 83.6872 cm^3
• 极化性: 31.912449 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5
• 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