3-(5-hydroxy-1H-indol-3-yl)-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase编号: 208867
• 分子式: C26H26N2O7
• 平均质量: 478.49384
• 单一同位素质量: 478.17400118
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C26H26N2O7/c1-3-4-15-10-24(31)35-25-14(2)22(8-6-18(15)25)34-13-23(30)28-21(26(32)33)9-16-12-27-20-7-5-17(29)11-19(16)20/h5-8,10-12,21,27,29H,3-4,9,13H2,1-2H3,(H,28,30)(H,32,33)
• InChIKey: VOKULIPOWQVFNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-hydroxy-1H-indol-3-yl)-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC传统名: 3-(5-hydroxy-1H-indol-3-yl)-2-{2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]acetamido}propanoic acid

登记号

• PubChem SID: 164264777
• PubChem CID: 4834840

理论计算性质

• Acid pKa: 3.449361
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.6802901
• LogD (pH = 7.4): 0.3277287
• Log P: 3.720629
• 摩尔折射率: 127.6054 cm^3
• 极化性: 50.00701 Å^3
• 极化表面积: 137.95 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