2-{2-[3-(4-fluorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}hexanoic acid

• ChemBase编号: 206683
• 分子式: C26H24FNO6
• 平均质量: 465.4702632
• 单一同位素质量: 465.15876571
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)F)c2)C)CC(=O)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)F
• InChI: InChI=1S/C26H24FNO6/c1-3-4-5-21(25(30)31)28-24(29)11-18-14(2)17-10-19-20(15-6-8-16(27)9-7-15)13-33-22(19)12-23(17)34-26(18)32/h6-10,12-13,21H,3-5,11H2,1-2H3,(H,28,29)(H,30,31)
• InChIKey: KZBQOYIMDIKLOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(4-fluorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}hexanoic acid
• IUPAC传统名: 2-{2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}hexanoic acid

登记号

• PubChem SID: 164262593
• PubChem CID: 3803582

理论计算性质

• Acid pKa: 3.5494366
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4827218
• LogD (pH = 7.4): 1.0667988
• Log P: 4.426823
• 摩尔折射率: 121.6712 cm^3
• 极化性: 48.973053 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 8
• 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