6-{[bis(2-methoxyethyl)amino]methyl}-7-hydroxy-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase编号: 189533
• 分子式: C19H25NO5
• 平均质量: 347.4055
• 单一同位素质量: 347.17327291
• SMILES: c12oc(=O)c3c(c2ccc(c1CN(CCOC)CCOC)O)CCC3
• Canonical SMILES: COCCN(Cc1c(O)ccc2c1oc(=O)c1c2CCC1)CCOC
• InChI: InChI=1S/C19H25NO5/c1-23-10-8-20(9-11-24-2)12-16-17(21)7-6-14-13-4-3-5-15(13)19(22)25-18(14)16/h6-7,21H,3-5,8-12H2,1-2H3
• InChIKey: JAODAQKLZHIQTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[bis(2-methoxyethyl)amino]methyl}-7-hydroxy-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC传统名: 6-{[bis(2-methoxyethyl)amino]methyl}-7-hydroxy-1H,2H,3H-cyclopenta[c]chromen-4-one

登记号

• PubChem SID: 164245443
• PubChem CID: 5310865

理论计算性质

• Acid pKa: 6.5744424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2044537
• LogD (pH = 7.4): 0.7929628
• Log P: 0.73610795
• 摩尔折射率: 95.5971 cm^3
• 极化性: 36.90857 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 8
• 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