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

• ChemBase编号: 200499
• 分子式: C25H24N2O6
• 平均质量: 448.46786
• 单一同位素质量: 448.1634365
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H24N2O6/c1-13-16-8-9-21(32-3)14(2)23(16)33-25(31)18(13)11-22(28)27-20(24(29)30)10-15-12-26-19-7-5-4-6-17(15)19/h4-9,12,20,26H,10-11H2,1-3H3,(H,27,28)(H,29,30)/t20-/m0/s1
• InChIKey: MGFDHMSFKVKJNQ-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256409
• PubChem CID: 1758046

理论计算性质

• Acid pKa: 3.6256373
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3063303
• LogD (pH = 7.4): -0.15696943
• Log P: 3.1769512
• 摩尔折射率: 120.9614 cm^3
• 极化性: 47.549034 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