3-(4-chlorophenyl)-8-[(diethylamino)methyl]-7-hydroxy-4H-chromen-4-one

• ChemBase编号: 189805
• 分子式: C20H20ClNO3
• 平均质量: 357.8307
• 单一同位素质量: 357.11317119
• SMILES: c1(c(=O)c2c(c(c(cc2)O)CN(CC)CC)oc1)c1ccc(cc1)Cl
• Canonical SMILES: CCN(Cc1c(O)ccc2c1occ(c2=O)c1ccc(cc1)Cl)CC
• InChI: InChI=1S/C20H20ClNO3/c1-3-22(4-2)11-16-18(23)10-9-15-19(24)17(12-25-20(15)16)13-5-7-14(21)8-6-13/h5-10,12,23H,3-4,11H2,1-2H3
• InChIKey: IRHGBZGOHWRMDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-8-[(diethylamino)methyl]-7-hydroxy-4H-chromen-4-one
• IUPAC传统名: 3-(4-chlorophenyl)-8-[(diethylamino)methyl]-7-hydroxychromen-4-one

登记号

• PubChem SID: 164245715
• PubChem CID: 5345034

理论计算性质

• Acid pKa: 5.314016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.76129
• LogD (pH = 7.4): 2.927009
• Log P: 2.9495513
• 摩尔折射率: 100.5658 cm^3
• 极化性: 38.46396 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 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