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

• ChemBase编号: 204604
• 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)NCCCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)F)NCCCCCC(=O)O
• InChI: InChI=1S/C26H24FNO6/c1-15-18-11-20-21(16-6-8-17(27)9-7-16)14-33-22(20)13-23(18)34-26(32)19(15)12-24(29)28-10-4-2-3-5-25(30)31/h6-9,11,13-14H,2-5,10,12H2,1H3,(H,28,29)(H,30,31)
• InChIKey: QZZSPXZEAVNSHD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260514
• PubChem CID: 1769173

理论计算性质

• Acid pKa: 4.5326753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8506072
• LogD (pH = 7.4): 1.0788364
• Log P: 3.8612103
• 摩尔折射率: 122.1077 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: 9
• 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