N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxamide

• ChemBase编号: 228159
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(onc1)c1ccc(cc1)OC)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc(cc1)c1oncc1C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H27N3O3/c1-26-17-9-7-15(8-10-17)20-18(14-23-27-20)21(25)22-13-16-5-4-12-24-11-3-2-6-19(16)24/h7-10,14,16,19H,2-6,11-13H2,1H3,(H,22,25)/t16-,19+/m0/s1
• InChIKey: IBAOTBJYHGJRGE-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxamide

登记号

• PubChem SID: 164284069
• PubChem CID: 71755275

理论计算性质

• Acid pKa: 13.877949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0750945
• LogD (pH = 7.4): 0.33268207
• Log P: 2.2607596
• 摩尔折射率: 104.9345 cm^3
• 极化性: 41.10622 Å^3
• 极化表面积: 67.6 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