(2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(1H-indol-3-yl)propanoic acid

• ChemBase编号: 204648
• 分子式: C24H22N2O6
• 平均质量: 434.44128
• 单一同位素质量: 434.14778643
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H22N2O6/c1-12-7-19(27)22-13(2)16(24(31)32-20(22)8-12)10-21(28)26-18(23(29)30)9-14-11-25-17-6-4-3-5-15(14)17/h3-8,11,18,25,27H,9-10H2,1-2H3,(H,26,28)(H,29,30)/t18-/m0/s1
• InChIKey: ARJHYIXJSHLFBK-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(1H-indol-3-yl)propanoic acid
• IUPAC传统名: (2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]-3-(1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164260558
• PubChem CID: 6851248

理论计算性质

• Acid pKa: 3.491139
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.0279263
• LogD (pH = 7.4): -0.5351598
• Log P: 3.0310571
• 摩尔折射率: 116.4791 cm^3
• 极化性: 45.639545 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