N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-2,4-dimethoxybenzamide

• ChemBase编号: 227899
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: c1(C(=O)Nc2ccc(C(=O)NC[C@H]3[C@@H]4N(CCC3)CCCC4)cc2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)Nc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H33N3O4/c1-32-21-12-13-22(24(16-21)33-2)26(31)28-20-10-8-18(9-11-20)25(30)27-17-19-6-5-15-29-14-4-3-7-23(19)29/h8-13,16,19,23H,3-7,14-15,17H2,1-2H3,(H,27,30)(H,28,31)/t19-,23+/m0/s1
• InChIKey: PIJNIJNHAFROQW-WMZHIEFXSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-2,4-dimethoxybenzamide
• IUPAC传统名: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-2,4-dimethoxybenzamide

登记号

• PubChem SID: 164283809
• PubChem CID: 71755018

理论计算性质

• Acid pKa: 11.199168
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.10465507
• LogD (pH = 7.4): 1.229253
• Log P: 3.130946
• 摩尔折射率: 130.4755 cm^3
• 极化性: 49.290237 Å^3
• 极化表面积: 79.9 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