4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-chromen-2-one

• ChemBase编号: 216724
• 分子式: C28H32N2O4
• 平均质量: 460.56468
• 单一同位素质量: 460.23620751
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C)CC(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C
• InChI: InChI=1S/C28H32N2O4/c1-19(2)12-17-33-25-11-10-23-20(3)24(28(32)34-27(23)21(25)4)18-26(31)30-15-13-29(14-16-30)22-8-6-5-7-9-22/h5-12H,13-18H2,1-4H3
• InChIKey: AVJYSQWOHXGXCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2H-chromen-2-one
• IUPAC传统名: 4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]chromen-2-one

登记号

• PubChem SID: 164272634
• PubChem CID: 16406952

理论计算性质

• Acid pKa: 14.729037
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6946306
• LogD (pH = 7.4): 4.698231
• Log P: 4.698277
• 摩尔折射率: 135.2409 cm^3
• 极化性: 51.21151 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