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

• ChemBase编号: 217608
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)N1CCN(CCc2ncccc2)CC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CCN(CC1)CCc1ccccn1
• InChI: InChI=1S/C27H31N3O4/c1-19(2)18-33-22-7-8-23-20(3)24(27(32)34-25(23)16-22)17-26(31)30-14-12-29(13-15-30)11-9-21-6-4-5-10-28-21/h4-8,10,16H,1,9,11-15,17-18H2,2-3H3
• InChIKey: OLWPZJKTUYZNGO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273518
• PubChem CID: 16407606

理论计算性质

• Acid pKa: 14.730575
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3692183
• LogD (pH = 7.4): 2.6262202
• Log P: 2.7323859
• 摩尔折射率: 130.6606 cm^3
• 极化性: 50.696674 Å^3
• 极化表面积: 71.97 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