N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(6-chloro-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 220554
• 分子式: C24H31ClN2O4
• 平均质量: 446.96694
• 单一同位素质量: 446.19723516
• SMILES: c12c(c(cc(=O)o1)CCC)cc(c(c2)OCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)Cl
• Canonical SMILES: CCCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H31ClN2O4/c1-2-6-16-11-24(29)31-21-13-22(19(25)12-18(16)21)30-15-23(28)26-14-17-7-5-10-27-9-4-3-8-20(17)27/h11-13,17,20H,2-10,14-15H2,1H3,(H,26,28)/t17-,20+/m0/s1
• InChIKey: SQCAWOQEOFOTCX-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(6-chloro-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(6-chloro-2-oxo-4-propylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164276464
• PubChem CID: 42506539

理论计算性质

• Acid pKa: 14.286191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37885225
• LogD (pH = 7.4): 1.6984366
• Log P: 3.7520785
• 摩尔折射率: 121.0866 cm^3
• 极化性: 47.175095 Å^3
• 极化表面积: 67.87 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: Rare Derivatives of Natural Compounds