1,3,8-trihydroxy-6-methyl-2-(morpholin-4-ylmethyl)-9,10-dihydroanthracene-9,10-dione

• ChemBase编号: 187226
• 分子式: C20H19NO6
• 平均质量: 369.36796
• 单一同位素质量: 369.12123733
• SMILES: c12C(=O)c3c(C(=O)c1cc(c(c2O)CN1CCOCC1)O)cc(cc3O)C
• Canonical SMILES: Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)O)CN1CCOCC1
• InChI: InChI=1S/C20H19NO6/c1-10-6-11-16(15(23)7-10)20(26)17-12(18(11)24)8-14(22)13(19(17)25)9-21-2-4-27-5-3-21/h6-8,22-23,25H,2-5,9H2,1H3
• InChIKey: QVBDDUUMJXGCIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,8-trihydroxy-6-methyl-2-(morpholin-4-ylmethyl)-9,10-dihydroanthracene-9,10-dione
• IUPAC传统名: 1,3,8-trihydroxy-6-methyl-2-(morpholin-4-ylmethyl)anthracene-9,10-dione

登记号

• PubChem SID: 164243136
• PubChem CID: 3755504

理论计算性质

• Acid pKa: 6.700462
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.1326475
• LogD (pH = 7.4): 2.7011201
• Log P: 3.272425
• 摩尔折射率: 99.7521 cm^3
• 极化性: 37.61513 Å^3
• 极化表面积: 107.3 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