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

• ChemBase编号: 221632
• 分子式: C28H32N2O4
• 平均质量: 460.56468
• 单一同位素质量: 460.23620751
• SMILES: c12c3oc(=O)c(cc3ccc1OCN(C2)C[C@H]1[C@@H]2N(CCC1)CCCC2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cc2ccc3c(c2oc1=O)CN(CO3)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C28H32N2O4/c1-32-22-8-4-6-19(14-22)23-15-20-10-11-26-24(27(20)34-28(23)31)17-29(18-33-26)16-21-7-5-13-30-12-3-2-9-25(21)30/h4,6,8,10-11,14-15,21,25H,2-3,5,7,9,12-13,16-18H2,1H3/t21-,25+/m0/s1
• InChIKey: XQWCWYBHNSIZOT-SQJMNOBHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277542
• PubChem CID: 29147859

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0525388
• LogD (pH = 7.4): 2.625534
• Log P: 4.4551744
• 摩尔折射率: 132.2928 cm^3
• 极化性: 51.511787 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