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

• ChemBase编号: 206189
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C22H24N2O5/c1-11-13(3)28-18-10-19-16(8-15(11)18)12(2)17(22(27)29-19)9-20(25)24-6-4-14(5-7-24)21(23)26/h8,10,14H,4-7,9H2,1-3H3,(H2,23,26)
• InChIKey: PGJMHNDZBAUOSQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262099
• PubChem CID: 1807052

理论计算性质

• Acid pKa: 14.695059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3813148
• LogD (pH = 7.4): 1.3813152
• Log P: 1.3813152
• 摩尔折射率: 107.3058 cm^3
• 极化性: 41.87384 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