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

• ChemBase编号: 226532
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)NC[C@@H]1CCCN3[C@@H]1CCCC3)cc(c2)C
• InChI: InChI=1S/C24H32N2O4/c1-3-17-13-23(28)30-21-12-16(2)11-20(24(17)21)29-15-22(27)25-14-18-7-6-10-26-9-5-4-8-19(18)26/h11-13,18-19H,3-10,14-15H2,1-2H3,(H,25,27)/t18-,19+/m0/s1
• InChIKey: ZGEOFWSOSHNWQY-RBUKOAKNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282442
• PubChem CID: 71753696

理论计算性质

• Acid pKa: 15.108421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1563398
• LogD (pH = 7.4): 1.1632444
• Log P: 3.2168865
• 摩尔折射率: 116.722 cm^3
• 极化性: 45.20043 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 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