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

• ChemBase编号: 203203
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCC(C(=O)N)CC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C24H28N2O5/c1-12-15(4)30-21-14(3)22-19(11-18(12)21)13(2)17(24(29)31-22)5-6-20(27)26-9-7-16(8-10-26)23(25)28/h11,16H,5-10H2,1-4H3,(H2,25,28)
• InChIKey: IALDKGSCGBTNJA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259113
• PubChem CID: 1765887

理论计算性质

• Acid pKa: 16.234707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3393025
• LogD (pH = 7.4): 2.3393054
• Log P: 2.3393054
• 摩尔折射率: 116.948 cm^3
• 极化性: 45.47601 Å^3
• 极化表面积: 102.84 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