N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide

• ChemBase编号: 226909
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H34N2O4/c1-17(2)16-31-20-9-10-21-18(3)22(26(30)32-24(21)13-20)14-25(29)27-15-19-7-6-12-28-11-5-4-8-23(19)28/h9-10,13,19,23H,1,4-8,11-12,14-16H2,2-3H3,(H,27,29)/t19-,23+/m0/s1
• InChIKey: CCIXHTCLPUWKSS-WMZHIEFXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetamide

登记号

• PubChem SID: 164282819
• PubChem CID: 71754056

理论计算性质

• Acid pKa: 14.775899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09782487
• LogD (pH = 7.4): 1.2217591
• Log P: 3.2754016
• 摩尔折射率: 125.0634 cm^3
• 极化性: 48.71493 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