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

• ChemBase编号: 226672
• 分子式: C29H34N2O4
• 平均质量: 474.59126
• 单一同位素质量: 474.25185758
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)Cc1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C29H34N2O4/c1-20-24-13-12-23(17-27(24)35-29(33)25(20)16-21-8-3-2-4-9-21)34-19-28(32)30-18-22-10-7-15-31-14-6-5-11-26(22)31/h2-4,8-9,12-13,17,22,26H,5-7,10-11,14-16,18-19H2,1H3,(H,30,32)/t22-,26+/m0/s1
• InChIKey: LQNKNPIPMYHOEL-BKMJKUGQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282582
• PubChem CID: 71753830

理论计算性质

• Acid pKa: 14.919305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8595933
• LogD (pH = 7.4): 2.1791775
• Log P: 4.2328196
• 摩尔折射率: 136.1329 cm^3
• 极化性: 53.02645 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