(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

• ChemBase编号: 186828
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: c1(c(C(=O)OC[C@H]2[C@@H]3N(CCC2)CCCC3)c(on1)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1Cl)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H25ClN2O3/c1-14-19(20(23-27-14)16-8-2-3-9-17(16)22)21(25)26-13-15-7-6-12-24-11-5-4-10-18(15)24/h2-3,8-9,15,18H,4-7,10-13H2,1H3/t15-,18+/m0/s1
• InChIKey: HNOJVNYUMCALQT-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• IUPAC传统名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

登记号

• PubChem SID: 164242738
• PubChem CID: 6351426

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3058217
• LogD (pH = 7.4): 2.7596664
• Log P: 4.617047
• 摩尔折射率: 106.2265 cm^3
• 极化性: 41.980568 Å^3
• 极化表面积: 55.57 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