4-(6-chloro-2-oxo-2H-chromen-3-yl)-8-[(dimethylamino)methyl]-7-hydroxy-2H-chromen-2-one

• ChemBase编号: 223004
• 分子式: C21H16ClNO5
• 平均质量: 397.80844
• 单一同位素质量: 397.0717003
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Cl)c2c(c(c(cc2)O)CN(C)C)oc(=O)c1
• Canonical SMILES: CN(Cc1c(O)ccc2c1oc(=O)cc2c1cc2cc(Cl)ccc2oc1=O)C
• InChI: InChI=1S/C21H16ClNO5/c1-23(2)10-16-17(24)5-4-13-14(9-19(25)28-20(13)16)15-8-11-7-12(22)3-6-18(11)27-21(15)26/h3-9,24H,10H2,1-2H3
• InChIKey: FFZOZZSZGFOVGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-chloro-2-oxo-2H-chromen-3-yl)-8-[(dimethylamino)methyl]-7-hydroxy-2H-chromen-2-one
• IUPAC传统名: 4-(6-chloro-2-oxochromen-3-yl)-8-[(dimethylamino)methyl]-7-hydroxychromen-2-one

登记号

• PubChem SID: 164278914
• PubChem CID: 7198209

理论计算性质

• Acid pKa: 6.436678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9207111
• LogD (pH = 7.4): 1.8242809
• Log P: 1.8122277
• 摩尔折射率: 106.0605 cm^3
• 极化性: 40.20109 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3
• 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