2-[(dimethylamino)methyl]-1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracene-9,10-dione

• ChemBase编号: 186422
• 分子式: C18H17NO5
• 平均质量: 327.33128
• 单一同位素质量: 327.11067265
• SMILES: c12C(=O)c3c(C(=O)c1cc(c(c2O)CN(C)C)O)cc(cc3O)C
• Canonical SMILES: CN(Cc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)C)C
• InChI: InChI=1S/C18H17NO5/c1-8-4-9-14(13(21)5-8)18(24)15-10(16(9)22)6-12(20)11(17(15)23)7-19(2)3/h4-6,20-21,23H,7H2,1-3H3
• InChIKey: HFDQQHZBQBZRBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracene-9,10-dione
• IUPAC传统名: 2-[(dimethylamino)methyl]-1,3,8-trihydroxy-6-methylanthracene-9,10-dione

登记号

• PubChem SID: 164242332
• PubChem CID: 3793750

理论计算性质

• Acid pKa: 6.2039723
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.9897753
• LogD (pH = 7.4): 2.6047847
• Log P: 2.6475713
• 摩尔折射率: 90.6776 cm^3
• 极化性: 33.946873 Å^3
• 极化表面积: 98.07 Å^2
• 可自由旋转的化学键: 2
• 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