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

• ChemBase编号: 223849
• 分子式: C18H21NO5
• 平均质量: 331.36304
• 单一同位素质量: 331.14197278
• SMILES: c1(c(c(C(=O)COc2cc(OC)ccc2)ccc1O)O)CN(C)C
• Canonical SMILES: COc1cccc(c1)OCC(=O)c1ccc(c(c1O)CN(C)C)O
• InChI: InChI=1S/C18H21NO5/c1-19(2)10-15-16(20)8-7-14(18(15)22)17(21)11-24-13-6-4-5-12(9-13)23-3/h4-9,20,22H,10-11H2,1-3H3
• InChIKey: OMCVIAJBIOEFPA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279759
• PubChem CID: 30858737

理论计算性质

• Acid pKa: 6.627612
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5358188
• LogD (pH = 7.4): 1.5791916
• Log P: 1.5673344
• 摩尔折射率: 91.3906 cm^3
• 极化性: 35.116425 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 7
• 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