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

• ChemBase编号: 205006
• 分子式: C27H24FNO6
• 平均质量: 477.4809632
• 单一同位素质量: 477.15876571
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1CCC(C(=O)O)CC1)C)cc1c(c2C)occ1c1ccc(cc1)F
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)F
• InChI: InChI=1S/C27H24FNO6/c1-14-19-11-21-22(16-3-5-18(28)6-4-16)13-34-24(21)15(2)25(19)35-27(33)20(14)12-23(30)29-9-7-17(8-10-29)26(31)32/h3-6,11,13,17H,7-10,12H2,1-2H3,(H,31,32)
• InChIKey: MPFXUYGEEAHFHM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260916
• PubChem CID: 1771609

理论计算性质

• Acid pKa: 3.8324842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1077917
• LogD (pH = 7.4): 0.5314589
• Log P: 3.7786238
• 摩尔折射率: 125.6865 cm^3
• 极化性: 50.012077 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