N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 226720
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C25H34N2O4/c1-3-7-18-14-24(29)31-25-17(2)22(11-10-20(18)25)30-16-23(28)26-15-19-8-6-13-27-12-5-4-9-21(19)27/h10-11,14,19,21H,3-9,12-13,15-16H2,1-2H3,(H,26,28)/t19-,21+/m0/s1
• InChIKey: WOAIWQYWCJMDHY-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164282630
• PubChem CID: 71753874

理论计算性质

• Acid pKa: 14.996508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28822887
• LogD (pH = 7.4): 1.607813
• Log P: 3.6614552
• 摩尔折射率: 121.323 cm^3
• 极化性: 47.040783 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 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