3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}propanamide

• ChemBase编号: 218866
• 分子式: C29H41N3O4
• 平均质量: 495.65354
• 单一同位素质量: 495.30970681
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NCC1(N2CCN(CC2)C)CCCCC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NCC1(CCCCC1)N1CCN(CC1)C
• InChI: InChI=1S/C29H41N3O4/c1-21(2)19-35-23-8-9-24-22(3)25(28(34)36-26(24)18-23)10-11-27(33)30-20-29(12-6-5-7-13-29)32-16-14-31(4)15-17-32/h8-9,18H,1,5-7,10-17,19-20H2,2-4H3,(H,30,33)
• InChIKey: CDMRTMSZTOGMGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}propanamide
• IUPAC传统名: 3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}propanamide

登记号

• PubChem SID: 164274776
• PubChem CID: 16408810

理论计算性质

• Acid pKa: 15.508594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8524275
• LogD (pH = 7.4): 2.5625057
• Log P: 3.8696768
• 摩尔折射率: 142.6549 cm^3
• 极化性: 55.76779 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 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