8-[(dimethylamino)methyl]-6,7-dihydroxy-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase编号: 198526
• 分子式: C15H17NO4
• 平均质量: 275.29978
• 单一同位素质量: 275.11575803
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc(c(c2O)O)CN(C)C
• Canonical SMILES: CN(Cc1cc2c(c(c1O)O)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C15H17NO4/c1-16(2)7-8-6-11-9-4-3-5-10(9)15(19)20-14(11)13(18)12(8)17/h6,17-18H,3-5,7H2,1-2H3
• InChIKey: MQVCTHIVDZNWKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(dimethylamino)methyl]-6,7-dihydroxy-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC传统名: 8-[(dimethylamino)methyl]-6,7-dihydroxy-1H,2H,3H-cyclopenta[c]chromen-4-one

登记号

• PubChem SID: 164254436
• PubChem CID: 6164927

理论计算性质

• Acid pKa: 6.8242188
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.009114729
• LogD (pH = 7.4): 1.2004731
• Log P: 1.2251201
• 摩尔折射率: 75.491 cm^3
• 极化性: 28.765831 Å^3
• 极化表面积: 70.0 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