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

• ChemBase编号: 199413
• 分子式: C24H22N2O6
• 平均质量: 434.44128
• 单一同位素质量: 434.14778643
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H22N2O6/c1-13-16-8-7-15(31-2)10-21(16)32-24(30)18(13)11-22(27)26-20(23(28)29)9-14-12-25-19-6-4-3-5-17(14)19/h3-8,10,12,20,25H,9,11H2,1-2H3,(H,26,27)(H,28,29)/t20-/m0/s1
• InChIKey: JTPWJULERQEDGX-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255323
• PubChem CID: 1755339

理论计算性质

• Acid pKa: 3.602778
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7708509
• LogD (pH = 7.4): -0.67853856
• Log P: 2.6635296
• 摩尔折射率: 115.9202 cm^3
• 极化性: 45.78428 Å^3
• 极化表面积: 117.72 Å^2
• 可自由旋转的化学键: 7
• 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