(2S)-3-(1H-indol-3-yl)-2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamido}propanoic acid

• ChemBase编号: 191361
• 分子式: C26H26N2O6
• 平均质量: 462.49444
• 单一同位素质量: 462.17908656
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c3c1cccc3)cc(c2)C
• InChI: InChI=1S/C26H26N2O6/c1-3-6-16-12-24(30)34-22-10-15(2)9-21(25(16)22)33-14-23(29)28-20(26(31)32)11-17-13-27-19-8-5-4-7-18(17)19/h4-5,7-10,12-13,20,27H,3,6,11,14H2,1-2H3,(H,28,29)(H,31,32)/t20-/m0/s1
• InChIKey: MYKJUCLXXDOUIN-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(1H-indol-3-yl)-2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamido}propanoic acid
• IUPAC传统名: (2S)-3-(1H-indol-3-yl)-2-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]acetamido}propanoic acid

登记号

• PubChem SID: 164247271
• PubChem CID: 1769712

理论计算性质

• Acid pKa: 3.4459083
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.980582
• LogD (pH = 7.4): 0.63334763
• Log P: 4.0241942
• 摩尔折射率: 125.6245 cm^3
• 极化性: 49.38808 Å^3
• 极化表面积: 117.72 Å^2
• 可自由旋转的化学键: 9
• 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