(2S)-2-[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]-3-(1H-indol-3-yl)propanoic acid

• ChemBase编号: 200204
• 分子式: C23H20N2O6
• 平均质量: 420.4147
• 单一同位素质量: 420.13213637
• SMILES: c12c(c(cc(=O)o1)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c3c1cccc3)ccc(c2C)O
• Canonical SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2C)O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H20N2O6/c1-12-19(26)7-6-16-13(10-21(28)31-22(12)16)9-20(27)25-18(23(29)30)8-14-11-24-17-5-3-2-4-15(14)17/h2-7,10-11,18,24,26H,8-9H2,1H3,(H,25,27)(H,29,30)/t18-/m0/s1
• InChIKey: FYQLFISRIOIOBY-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]-3-(1H-indol-3-yl)propanoic acid
• IUPAC传统名: (2S)-2-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetamido]-3-(1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164256114
• PubChem CID: 16399584

理论计算性质

• Acid pKa: 3.538297
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.67984086
• LogD (pH = 7.4): -0.7905806
• Log P: 2.6355066
• 摩尔折射率: 112.122 cm^3
• 极化性: 43.801334 Å^3
• 极化表面积: 128.72 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: Rare Derivatives of Natural Compounds