N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(2-oxo-2H-chromen-3-yl)benzamide

• ChemBase编号: 226553
• 分子式: C26H28N2O3
• 平均质量: 416.51212
• 单一同位素质量: 416.20999277
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1cc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1cc2ccccc2oc1=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H28N2O3/c29-25(27-17-21-10-6-14-28-13-4-3-11-23(21)28)20-9-5-8-18(15-20)22-16-19-7-1-2-12-24(19)31-26(22)30/h1-2,5,7-9,12,15-16,21,23H,3-4,6,10-11,13-14,17H2,(H,27,29)/t21-,23+/m0/s1
• InChIKey: BHMOXQYQUVWOPC-JTHBVZDNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(2-oxo-2H-chromen-3-yl)benzamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(2-oxochromen-3-yl)benzamide

登记号

• PubChem SID: 164282463
• PubChem CID: 71753716

理论计算性质

• Acid pKa: 14.662194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5995616
• LogD (pH = 7.4): 1.9401538
• Log P: 3.9648607
• 摩尔折射率: 121.9583 cm^3
• 极化性: 46.674168 Å^3
• 极化表面积: 58.64 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