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

• ChemBase编号: 227583
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(onc1)c1ccc(cc1)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Cc1ccc(cc1)c1oncc1C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H27N3O2/c1-15-7-9-16(10-8-15)20-18(14-23-26-20)21(25)22-13-17-5-4-12-24-11-3-2-6-19(17)24/h7-10,14,17,19H,2-6,11-13H2,1H3,(H,22,25)/t17-,19+/m0/s1
• InChIKey: VHPPXSKSCSGNIX-PKOBYXMFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283493
• PubChem CID: 71754711

理论计算性质

• Acid pKa: 13.871658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4038901
• LogD (pH = 7.4): 1.0041139
• Log P: 2.9318523
• 摩尔折射率: 103.5125 cm^3
• 极化性: 40.36116 Å^3
• 极化表面积: 58.37 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