3-{3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase编号: 225773
• 分子式: C28H32N2O5
• 平均质量: 476.56408
• 单一同位素质量: 476.23112213
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C28H32N2O5/c1-19(2)18-34-23-8-9-24-20(3)25(28(32)35-26(24)17-23)10-11-27(31)30-14-12-29(13-15-30)21-6-5-7-22(16-21)33-4/h5-9,16-17H,1,10-15,18H2,2-4H3
• InChIKey: ZIVXOGHJXNLJPG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281683
• PubChem CID: 71753545

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0847816
• LogD (pH = 7.4): 4.085114
• Log P: 4.0851183
• 摩尔折射率: 135.5904 cm^3
• 极化性: 51.963066 Å^3
• 极化表面积: 68.31 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