N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[2-(4-chloro-3-methylphenoxy)acetamido]benzamide

• ChemBase编号: 227620
• 分子式: C26H32ClN3O3
• 平均质量: 470.00358
• 单一同位素质量: 469.21321958
• SMILES: N12[C@@H]([C@H](CNC(=O)c3ccc(NC(=O)COc4cc(c(cc4)Cl)C)cc3)CCC1)CCCC2
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)COc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C26H32ClN3O3/c1-18-15-22(11-12-23(18)27)33-17-25(31)29-21-9-7-19(8-10-21)26(32)28-16-20-5-4-14-30-13-3-2-6-24(20)30/h7-12,15,20,24H,2-6,13-14,16-17H2,1H3,(H,28,32)(H,29,31)/t20-,24+/m0/s1
• InChIKey: MUUCNSYUVJLMOQ-GBXCKJPGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[2-(4-chloro-3-methylphenoxy)acetamido]benzamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[2-(4-chloro-3-methylphenoxy)acetamido]benzamide

登记号

• PubChem SID: 164283530
• PubChem CID: 71754742

理论计算性质

• Acid pKa: 12.329767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.990835
• LogD (pH = 7.4): 2.324676
• Log P: 4.358739
• 摩尔折射率: 132.6867 cm^3
• 极化性: 50.421394 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 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