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

• ChemBase编号: 194862
• 分子式: C30H26N2O6
• 平均质量: 510.53724
• 单一同位素质量: 510.17908656
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C30H26N2O6/c1-18-22-12-11-21(15-27(22)38-30(36)24(18)13-19-7-3-2-4-8-19)37-17-28(33)32-26(29(34)35)14-20-16-31-25-10-6-5-9-23(20)25/h2-12,15-16,26,31H,13-14,17H2,1H3,(H,32,33)(H,34,35)/t26-/m0/s1
• InChIKey: KCNFGXYFRIZDKE-SANMLTNESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250772
• PubChem CID: 1798377

理论计算性质

• Acid pKa: 3.5356617
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6381943
• LogD (pH = 7.4): 1.2311321
• Log P: 4.5955586
• 摩尔折射率: 140.4344 cm^3
• 极化性: 55.368217 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds