2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}acetamide

• ChemBase编号: 218359
• 分子式: C29H41N3O4
• 平均质量: 495.65354
• 单一同位素质量: 495.30970681
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)NCC1(N2CCN(CC2)C)CCCCC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NCC1(CCCCC1)N1CCN(CC1)C
• InChI: InChI=1S/C29H41N3O4/c1-20(2)18-35-25-10-9-23-21(3)24(28(34)36-27(23)22(25)4)17-26(33)30-19-29(11-7-6-8-12-29)32-15-13-31(5)14-16-32/h9-10H,1,6-8,11-19H2,2-5H3,(H,30,33)
• InChIKey: UUSFAIOLDJCKQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}acetamide
• IUPAC传统名: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}acetamide

登记号

• PubChem SID: 164274269
• PubChem CID: 16408328

理论计算性质

• Acid pKa: 14.793202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.90294105
• LogD (pH = 7.4): 2.6052895
• Log P: 3.9385297
• 摩尔折射率: 143.0951 cm^3
• 极化性: 55.692375 Å^3
• 极化表面积: 71.11 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