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

• ChemBase编号: 221484
• 分子式: C28H32N2O4
• 平均质量: 460.56468
• 单一同位素质量: 460.23620751
• SMILES: c1(c(=O)c2c(c3c(OCN(C3)C[C@H]3[C@@H]4N(CCC3)CCCC4)cc2)oc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc1c2CN(CO1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C28H32N2O4/c1-32-21-9-7-19(8-10-21)24-17-33-28-22(27(24)31)11-12-26-23(28)16-29(18-34-26)15-20-5-4-14-30-13-3-2-6-25(20)30/h7-12,17,20,25H,2-6,13-16,18H2,1H3/t20-,25+/m0/s1
• InChIKey: XPTWAYCLCYQFRO-NBGIEHNGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277394
• PubChem CID: 29147461

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.107412
• LogD (pH = 7.4): 2.6740544
• Log P: 4.3412952
• 摩尔折射率: 132.0323 cm^3
• 极化性: 51.422077 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4
• 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