9-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(2-methoxyphenoxy)-4H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-4-one

• ChemBase编号: 221862
• 分子式: C28H32N2O5
• 平均质量: 476.56408
• 单一同位素质量: 476.23112213
• SMILES: c12c3c(OCN(C3)C[C@H]3[C@@H]4N(CCC3)CCCC4)ccc1c(=O)c(co2)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1coc2c(c1=O)ccc1c2CN(CO1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C28H32N2O5/c1-32-24-9-2-3-10-25(24)35-26-17-33-28-20(27(26)31)11-12-23-21(28)16-29(18-34-23)15-19-7-6-14-30-13-5-4-8-22(19)30/h2-3,9-12,17,19,22H,4-8,13-16,18H2,1H3/t19-,22+/m0/s1
• InChIKey: GWPIUSSYLMFOLM-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(2-methoxyphenoxy)-4H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-4-one
• IUPAC传统名: 9-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(2-methoxyphenoxy)-8H,10H-chromeno[8,7-e][1,3]oxazin-4-one

登记号

• PubChem SID: 164277772
• PubChem CID: 29148455

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.9972756
• LogD (pH = 7.4): 2.5645134
• Log P: 4.2302356
• 摩尔折射率: 133.8075 cm^3
• 极化性: 52.0307 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 5
• 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