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

• ChemBase编号: 207940
• 分子式: C26H25NO6
• 平均质量: 447.4798
• 单一同位素质量: 447.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C26H25NO6/c1-13(2)24(25(29)30)27-23(28)10-18-15(4)17-9-19-20(16-7-5-14(3)6-8-16)12-32-21(19)11-22(17)33-26(18)31/h5-9,11-13,24H,10H2,1-4H3,(H,27,28)(H,29,30)/t24-/m0/s1
• InChIKey: FQXANBXAVSUPGI-DEOSSOPVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263850
• PubChem CID: 1781908

理论计算性质

• Acid pKa: 3.4755511
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.258207
• LogD (pH = 7.4): 0.890833
• Log P: 4.273378
• 摩尔折射率: 121.7656 cm^3
• 极化性: 49.236362 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 6
• 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