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

• ChemBase编号: 222896
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: c1(c(c(C(=O)Cc2ccc(cc2)OC)ccc1O)O)CN(C)C
• Canonical SMILES: COc1ccc(cc1)CC(=O)c1ccc(c(c1O)CN(C)C)O
• InChI: InChI=1S/C18H21NO4/c1-19(2)11-15-16(20)9-8-14(18(15)22)17(21)10-12-4-6-13(23-3)7-5-12/h4-9,20,22H,10-11H2,1-3H3
• InChIKey: WATLLIWGFHSWCF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278806
• PubChem CID: 30858729

理论计算性质

• Acid pKa: 6.7010894
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.79999685
• LogD (pH = 7.4): 1.8986926
• Log P: 1.8999009
• 摩尔折射率: 90.1504 cm^3
• 极化性: 34.42817 Å^3
• 极化表面积: 70.0 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