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

• ChemBase编号: 216637
• 分子式: C27H30N2O4
• 平均质量: 446.5381
• 单一同位素质量: 446.22055745
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C)CC(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H30N2O4/c1-18(2)17-32-24-11-10-22-19(3)23(27(31)33-26(22)20(24)4)16-25(30)29-14-12-28(13-15-29)21-8-6-5-7-9-21/h5-11H,1,12-17H2,2-4H3
• InChIKey: DXXCHZPVUBCRQZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272547
• PubChem CID: 16406898

理论计算性质

• Acid pKa: 14.729028
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.307996
• LogD (pH = 7.4): 4.311596
• Log P: 4.311642
• 摩尔折射率: 129.5674 cm^3
• 极化性: 49.369316 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