3-(5-hydroxy-1H-indol-3-yl)-2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}propanoic acid

• ChemBase编号: 208153
• 分子式: C29H24N2O7
• 平均质量: 512.51006
• 单一同位素质量: 512.15835112
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)NC(C(=O)O)Cc1c3c([nH]c1)ccc(c3)O)C)cc2)c1ccccc1
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C29H24N2O7/c1-16(28(34)31-25(29(35)36)11-18-15-30-24-10-7-19(32)12-23(18)24)37-20-8-9-21-22(17-5-3-2-4-6-17)14-27(33)38-26(21)13-20/h2-10,12-16,25,30,32H,11H2,1H3,(H,31,34)(H,35,36)
• InChIKey: ZRCVGVWBLFFPAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-hydroxy-1H-indol-3-yl)-2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}propanoic acid
• IUPAC传统名: 3-(5-hydroxy-1H-indol-3-yl)-2-{2-[(2-oxo-4-phenylchromen-7-yl)oxy]propanamido}propanoic acid

登记号

• PubChem SID: 164264063
• PubChem CID: 4834045

理论计算性质

• 质子供体: 4
• LogD (pH = 5.5): 1.9390606
• LogD (pH = 7.4): 0.6163248
• Log P: 4.0206385
• 摩尔折射率: 147.1268 cm^3
• 极化性: 54.129044 Å^3
• 极化表面积: 137.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 3.4063084
• 质子受体: 6

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds