methyl 1-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)piperidine-4-carboxylate

• ChemBase编号: 218595
• 分子式: C23H27NO6
• 平均质量: 413.46358
• 单一同位素质量: 413.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C23H27NO6/c1-14(2)13-29-17-5-6-18-15(3)19(23(27)30-20(18)11-17)12-21(25)24-9-7-16(8-10-24)22(26)28-4/h5-6,11,16H,1,7-10,12-13H2,2-4H3
• InChIKey: FFZZCMYRBJWOSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetyl)piperidine-4-carboxylate

登记号

• PubChem SID: 164274505
• PubChem CID: 16408549

理论计算性质

• Acid pKa: 14.753858
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2789855
• LogD (pH = 7.4): 2.2789857
• Log P: 2.2789857
• 摩尔折射率: 111.1286 cm^3
• 极化性: 43.1861 Å^3
• 极化表面积: 82.14 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