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

• ChemBase编号: 223784
• 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)Cc2c(OC)cccc2)ccc1O)O)CN(C)C
• Canonical SMILES: COc1ccccc1CC(=O)c1ccc(c(c1O)CN(C)C)O
• InChI: InChI=1S/C18H21NO4/c1-19(2)11-14-15(20)9-8-13(18(14)22)16(21)10-12-6-4-5-7-17(12)23-3/h4-9,20,22H,10-11H2,1-3H3
• InChIKey: MTXUQLQYLIFWEC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279694
• PubChem CID: 30858733

理论计算性质

• Acid pKa: 6.7007585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.80023044
• LogD (pH = 7.4): 1.8986813
• Log P: 1.8998321
• 摩尔折射率: 90.1504 cm^3
• 极化性: 34.428356 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