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

• ChemBase编号: 217639
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H29N3O4/c1-18(2)17-32-20-7-8-21-19(3)22(26(31)33-23(21)16-20)9-10-25(30)29-14-12-28(13-15-29)24-6-4-5-11-27-24/h4-8,11,16H,1,9-10,12-15,17H2,2-3H3
• InChIKey: NBDDLODBDKYRMQ-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-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}-2H-chromen-2-one
• IUPAC传统名: 4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}chromen-2-one

登记号

• PubChem SID: 164273549
• PubChem CID: 16407637

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7525353
• LogD (pH = 7.4): 3.5776384
• Log P: 3.6195745
• 摩尔折射率: 127.2838 cm^3
• 极化性: 48.54706 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7
• 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