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

• ChemBase编号: 221047
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C25H34N2O4/c1-2-3-7-18-14-25(29)31-23-15-20(10-11-21(18)23)30-17-24(28)26-16-19-8-6-13-27-12-5-4-9-22(19)27/h10-11,14-15,19,22H,2-9,12-13,16-17H2,1H3,(H,26,28)/t19-,22+/m0/s1
• InChIKey: VURQDAYVZPVYMN-SIKLNZKXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276957
• PubChem CID: 42507173

理论计算性质

• Acid pKa: 14.920578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21937616
• LogD (pH = 7.4): 1.5389603
• Log P: 3.5926025
• 摩尔折射率: 120.8828 cm^3
• 极化性: 47.115498 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