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

• ChemBase编号: 185150
• 分子式: C22H18N2O6
• 平均质量: 406.38812
• 单一同位素质量: 406.11648631
• SMILES: c1(c[nH]c2c1cccc2)CC(C(=O)O)NC(=O)COc1cc2oc(=O)ccc2cc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C22H18N2O6/c25-20(12-29-15-7-5-13-6-8-21(26)30-19(13)10-15)24-18(22(27)28)9-14-11-23-17-4-2-1-3-16(14)17/h1-8,10-11,18,23H,9,12H2,(H,24,25)(H,27,28)
• InChIKey: RAVDWUJYQNJZLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-2-{2-[(2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC传统名: 3-(1H-indol-3-yl)-2-{2-[(2-oxochromen-7-yl)oxy]acetamido}propanoic acid

登记号

• PubChem SID: 164241060
• PubChem CID: 3491622

理论计算性质

• Acid pKa: 3.5441372
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.3730376
• LogD (pH = 7.4): -1.0394883
• Log P: 2.322241
• 摩尔折射率: 107.0993 cm^3
• 极化性: 42.10888 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: Rare Derivatives of Natural Compounds