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

• ChemBase编号: 207751
• 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)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)F)C
• InChI: InChI=1S/C26H24FNO6/c1-13(2)8-21(25(30)31)28-24(29)10-18-14(3)17-9-19-20(15-4-6-16(27)7-5-15)12-33-22(19)11-23(17)34-26(18)32/h4-7,9,11-13,21H,8,10H2,1-3H3,(H,28,29)(H,30,31)/t21-/m0/s1
• InChIKey: VNTVTULYCAZUQI-NRFANRHFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263661
• PubChem CID: 1780789

理论计算性质

• Acid pKa: 3.5492995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.32504
• LogD (pH = 7.4): 0.90920496
• Log P: 4.2692733
• 摩尔折射率: 121.6188 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: 7
• 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