9-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(2,5-dimethoxyphenyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase编号: 221423
• 分子式: C29H34N2O5
• 平均质量: 490.59066
• 单一同位素质量: 490.2467722
• SMILES: c1(c(=O)oc2c3c(OCN(C3)C[C@H]3[C@@H]4N(CCC3)CCCC4)ccc2c1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1cc2ccc3c(c2oc1=O)CN(CO3)C[C@@H]1CCCN2[C@@H]1CCCC2)OC
• InChI: InChI=1S/C29H34N2O5/c1-33-21-9-11-26(34-2)22(15-21)23-14-19-8-10-27-24(28(19)36-29(23)32)17-30(18-35-27)16-20-6-5-13-31-12-4-3-7-25(20)31/h8-11,14-15,20,25H,3-7,12-13,16-18H2,1-2H3/t20-,25+/m0/s1
• InChIKey: RFHPIVVDFZNQKA-NBGIEHNGSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(2,5-dimethoxyphenyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC传统名: 9-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(2,5-dimethoxyphenyl)-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

登记号

• PubChem SID: 164277333
• PubChem CID: 29147318

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8950004
• LogD (pH = 7.4): 2.467868
• Log P: 4.297503
• 摩尔折射率: 138.756 cm^3
• 极化性: 54.028336 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