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

• ChemBase编号: 208166
• 分子式: C26H22BrNO6
• 平均质量: 524.35998
• 单一同位素质量: 523.06304943
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Br)c2)C)CC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Br
• InChI: InChI=1S/C26H22BrNO6/c1-14-18-10-20-21(15-2-4-17(27)5-3-15)13-33-22(20)12-23(18)34-26(32)19(14)11-24(29)28-8-6-16(7-9-28)25(30)31/h2-5,10,12-13,16H,6-9,11H2,1H3,(H,30,31)
• InChIKey: SDHNSBUTZCFKPX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264076
• PubChem CID: 1782902

理论计算性质

• Acid pKa: 3.8304594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.218466
• LogD (pH = 7.4): 0.64312184
• Log P: 3.8912532
• 摩尔折射率: 128.0517 cm^3
• 极化性: 51.308636 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds