(2S)-3-phenyl-2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid

• ChemBase编号: 200663
• 分子式: C26H25NO6
• 平均质量: 447.4798
• 单一同位素质量: 447.16818753
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)Cc1ccccc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C26H25NO6/c1-13-16(4)32-23-15(3)24-19(11-18(13)23)14(2)20(26(31)33-24)12-22(28)27-21(25(29)30)10-17-8-6-5-7-9-17/h5-9,11,21H,10,12H2,1-4H3,(H,27,28)(H,29,30)/t21-/m0/s1
• InChIKey: SLTGGNHYDOPPIP-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-phenyl-2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid
• IUPAC传统名: (2S)-3-phenyl-2-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

登记号

• PubChem SID: 164256573
• PubChem CID: 1758534

理论计算性质

• Acid pKa: 3.54172
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.156433
• LogD (pH = 7.4): 0.7454645
• Log P: 4.1079664
• 摩尔折射率: 122.4437 cm^3
• 极化性: 47.731487 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