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

• ChemBase编号: 200594
• 分子式: C25H23NO6
• 平均质量: 433.45322
• 单一同位素质量: 433.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C25H23NO6/c1-13-15(3)31-21-12-22-18(10-17(13)21)14(2)19(25(30)32-22)11-23(27)26-20(24(28)29)9-16-7-5-4-6-8-16/h4-8,10,12,20H,9,11H2,1-3H3,(H,26,27)(H,28,29)/t20-/m0/s1
• InChIKey: VJQGTGBVHYGNCT-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-phenyl-2-(2-{2,3,5-trimethyl-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-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

登记号

• PubChem SID: 164256504
• PubChem CID: 1758285

理论计算性质

• Acid pKa: 3.5296738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6314143
• LogD (pH = 7.4): 0.22823507
• Log P: 3.5945451
• 摩尔折射率: 117.4025 cm^3
• 极化性: 45.96714 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