N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide

• ChemBase编号: 226654
• 分子式: C28H32N2O5
• 平均质量: 476.56408
• 单一同位素质量: 476.23112213
• SMILES: c1(=O)c(cc2c(o1)c(OC)ccc2)c1ccc(OCC(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1ccc(cc1)OCC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C28H32N2O5/c1-33-25-9-4-6-20-16-23(28(32)35-27(20)25)19-10-12-22(13-11-19)34-18-26(31)29-17-21-7-5-15-30-14-3-2-8-24(21)30/h4,6,9-13,16,21,24H,2-3,5,7-8,14-15,17-18H2,1H3,(H,29,31)/t21-,24+/m0/s1
• InChIKey: KXDXZQRYHONDHC-XUZZJYLKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[4-(8-methoxy-2-oxochromen-3-yl)phenoxy]acetamide

登记号

• PubChem SID: 164282564
• PubChem CID: 71753812

理论计算性质

• Acid pKa: 14.971315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.096692085
• LogD (pH = 7.4): 1.4162762
• Log P: 3.4699185
• 摩尔折射率: 133.7131 cm^3
• 极化性: 51.928257 Å^3
• 极化表面积: 77.1 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