N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 220860
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H30N2O4/c1-15-18-9-8-17(28-2)12-21(18)29-23(27)19(15)13-22(26)24-14-16-6-5-11-25-10-4-3-7-20(16)25/h8-9,12,16,20H,3-7,10-11,13-14H2,1-2H3,(H,24,26)/t16-,20+/m0/s1
• InChIKey: HUVRKZCEPVFQRB-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164276770
• PubChem CID: 42506936

理论计算性质

• Acid pKa: 14.776783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.072436
• LogD (pH = 7.4): 0.24714798
• Log P: 2.3007905
• 摩尔折射率: 111.6187 cm^3
• 极化性: 43.43514 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 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