N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase编号: 218912
• 分子式: C29H41N3O4
• 平均质量: 495.65354
• 单一同位素质量: 495.30970681
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCC1(N2CCN(CC2)C)CCCCC1
• Canonical SMILES: CN1CCN(CC1)C1(CCCCC1)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C29H41N3O4/c1-20-22-16-21-8-11-28(2,3)36-24(21)18-25(22)35-27(34)23(20)17-26(33)30-19-29(9-6-5-7-10-29)32-14-12-31(4)13-15-32/h16,18H,5-15,17,19H2,1-4H3,(H,30,33)
• InChIKey: JHJKHIJRAJPUMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164274822
• PubChem CID: 16408852

理论计算性质

• Acid pKa: 14.790832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.59651744
• LogD (pH = 7.4): 2.2988658
• Log P: 3.632106
• 摩尔折射率: 141.5768 cm^3
• 极化性: 55.20203 Å^3
• 极化表面积: 71.11 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