1-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxamide

• ChemBase编号: 206419
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1CCC(C(=O)N)CC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C23H26N2O5/c1-11-14(4)29-20-13(3)21-17(9-16(11)20)12(2)18(23(28)30-21)10-19(26)25-7-5-15(6-8-25)22(24)27/h9,15H,5-8,10H2,1-4H3,(H2,24,27)
• InChIKey: CIOSQYMQHWWBFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxamide

登记号

• PubChem SID: 164262329
• PubChem CID: 1775482

理论计算性质

• Acid pKa: 14.69388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8947362
• LogD (pH = 7.4): 1.8947366
• Log P: 1.8947366
• 摩尔折射率: 112.347 cm^3
• 极化性: 43.63735 Å^3
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 3
• 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