4-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase编号: 219468
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N1CCN(CC1)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C22H28N2O4/c1-15(2)14-27-17-5-6-18-16(3)19(22(26)28-20(18)13-17)7-8-21(25)24-11-9-23(4)10-12-24/h5-6,13H,1,7-12,14H2,2-4H3
• InChIKey: LRUAFIPACGTNON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one
• IUPAC传统名: 4-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-7-[(2-methylprop-2-en-1-yl)oxy]chromen-2-one

登记号

• PubChem SID: 164275378
• PubChem CID: 16409374

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7866637
• LogD (pH = 7.4): 2.1888487
• Log P: 2.3516693
• 摩尔折射率: 108.6287 cm^3
• 极化性: 42.078384 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 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