N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(4-butyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamide

• ChemBase编号: 226676
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)NC[C@@H]1CCCN3[C@@H]1CCCC3)cc(c2)C
• InChI: InChI=1S/C26H36N2O4/c1-3-4-8-19-15-25(30)32-23-14-18(2)13-22(26(19)23)31-17-24(29)27-16-20-9-7-12-28-11-6-5-10-21(20)28/h13-15,20-21H,3-12,16-17H2,1-2H3,(H,27,29)/t20-,21+/m0/s1
• InChIKey: CQXPWLJFBAUNHT-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(4-butyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(4-butyl-7-methyl-2-oxochromen-5-yl)oxy]acetamide

登记号

• PubChem SID: 164282586
• PubChem CID: 71753834

理论计算性质

• Acid pKa: 15.078763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73279756
• LogD (pH = 7.4): 2.0523818
• Log P: 4.106024
• 摩尔折射率: 125.924 cm^3
• 极化性: 48.881714 Å^3
• 极化表面积: 67.87 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