1-(2-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid

• ChemBase编号: 206861
• 分子式: C27H25NO6
• 平均质量: 459.4905
• 单一同位素质量: 459.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C27H25NO6/c1-15-19-12-21-23(33-16(2)25(21)17-6-4-3-5-7-17)14-22(19)34-27(32)20(15)13-24(29)28-10-8-18(9-11-28)26(30)31/h3-7,12,14,18H,8-11,13H2,1-2H3,(H,30,31)
• InChIKey: UUMONYCDTWWUNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid

登记号

• PubChem SID: 164262771
• PubChem CID: 1777416

理论计算性质

• Acid pKa: 3.8304412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6492573
• LogD (pH = 7.4): 0.07392189
• Log P: 3.3220618
• 摩尔折射率: 125.5786 cm^3
• 极化性: 50.348118 Å^3
• 极化表面积: 97.05 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