(2S)-3-(1H-indol-3-yl)-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}propanoic acid

• ChemBase编号: 200984
• 分子式: C26H26N2O6
• 平均质量: 462.49444
• 单一同位素质量: 462.17908656
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1C)oc(=O)c(c2C)C)C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H26N2O6/c1-13-14(2)26(32)34-23-15(3)22(10-9-18(13)23)33-16(4)24(29)28-21(25(30)31)11-17-12-27-20-8-6-5-7-19(17)20/h5-10,12,16,21,27H,11H2,1-4H3,(H,28,29)(H,30,31)/t16?,21-/m0/s1
• InChIKey: LDJHQNUGYVSZMZ-MRNPHLECSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(1H-indol-3-yl)-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}propanoic acid
• IUPAC传统名: (2S)-3-(1H-indol-3-yl)-2-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]propanamido}propanoic acid

登记号

• PubChem SID: 164256894
• PubChem CID: 16399758

理论计算性质

• Acid pKa: 3.6791184
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.280393
• LogD (pH = 7.4): 0.78560513
• Log P: 4.099372
• 摩尔折射率: 125.2735 cm^3
• 极化性: 49.387756 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