3-(2,4-dimethoxyphenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase编号: 211134
• 分子式: C25H30N2O5
• 平均质量: 438.5161
• 单一同位素质量: 438.21547207
• SMILES: c1(c(=O)oc2c(CN3CCN(CC3)CC)c(ccc2c1C)O)c1c(cc(cc1)OC)OC
• Canonical SMILES: CCN1CCN(CC1)Cc1c(O)ccc2c1oc(=O)c(c2C)c1ccc(cc1OC)OC
• InChI: InChI=1S/C25H30N2O5/c1-5-26-10-12-27(13-11-26)15-20-21(28)9-8-18-16(2)23(25(29)32-24(18)20)19-7-6-17(30-3)14-22(19)31-4/h6-9,14,28H,5,10-13,15H2,1-4H3
• InChIKey: GIJFJHHQGQGIRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dimethoxyphenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC传统名: 3-(2,4-dimethoxyphenyl)-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one

登记号

• PubChem SID: 164267044
• PubChem CID: 6217035

理论计算性质

• Acid pKa: 8.544948
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.86633414
• LogD (pH = 7.4): 1.9890908
• Log P: 1.9814917
• 摩尔折射率: 124.5314 cm^3
• 极化性: 48.0476 Å^3
• 极化表面积: 71.47 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