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

• ChemBase编号: 199102
• 分子式: C22H18N2O6
• 平均质量: 406.38812
• 单一同位素质量: 406.11648631
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)O)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2)O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H18N2O6/c25-14-5-6-16-12(9-21(27)30-19(16)10-14)8-20(26)24-18(22(28)29)7-13-11-23-17-4-2-1-3-15(13)17/h1-6,9-11,18,23,25H,7-8H2,(H,24,26)(H,28,29)/t18-/m0/s1
• InChIKey: FAHZZVDBRSXCPZ-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255012
• PubChem CID: 6351297

理论计算性质

• Acid pKa: 3.571364
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.19678214
• LogD (pH = 7.4): -1.3864505
• Log P: 2.122085
• 摩尔折射率: 107.0808 cm^3
• 极化性: 42.03762 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: Derivatives & analogs of Natural Compounds