ethyl 1-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetyl)piperidine-3-carboxylate

• ChemBase编号: 220493
• 分子式: C26H33NO7
• 平均质量: 471.54272
• 单一同位素质量: 471.2257024
• SMILES: c1(c(c2c(oc1=O)c1c(OC(CC1)(C)C)cc2OC)C)CC(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C26H33NO7/c1-6-32-24(29)16-8-7-11-27(14-16)21(28)12-18-15(2)22-20(31-5)13-19-17(23(22)33-25(18)30)9-10-26(3,4)34-19/h13,16H,6-12,14H2,1-5H3
• InChIKey: LSVZFWREOXPCGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetyl)piperidine-3-carboxylate

登记号

• PubChem SID: 164276403
• PubChem CID: 17572298

理论计算性质

• Acid pKa: 14.653309
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8410275
• LogD (pH = 7.4): 2.8410275
• Log P: 2.8410275
• 摩尔折射率: 125.7093 cm^3
• 极化性: 48.847595 Å^3
• 极化表面积: 91.37 Å^2
• 可自由旋转的化学键: 6
• 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