N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 217924
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NCC1(N2CCN(CC2)C)CCCCC1)C)c(co3)C)C
• Canonical SMILES: CN1CCN(CC1)C1(CCCCC1)CNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C28H37N3O4/c1-18-14-22-25(26-24(18)19(2)16-34-26)20(3)21(27(33)35-22)15-23(32)29-17-28(8-6-5-7-9-28)31-12-10-30(4)11-13-31/h14,16H,5-13,15,17H2,1-4H3,(H,29,32)
• InChIKey: PVPWFCSEBUFLFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164273834
• PubChem CID: 16407913

理论计算性质

• Acid pKa: 14.715503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.758546
• LogD (pH = 7.4): 2.4608943
• Log P: 3.7941346
• 摩尔折射率: 137.0695 cm^3
• 极化性: 54.032368 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5
• 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