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

• ChemBase编号: 192978
• 分子式: C29H32N2O6
• 平均质量: 504.57418
• 单一同位素质量: 504.22603675
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c3c1cccc3)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H32N2O6/c1-3-4-5-6-9-22-18(2)21-13-12-20(15-26(21)37-29(22)35)36-17-27(32)31-25(28(33)34)14-19-16-30-24-11-8-7-10-23(19)24/h7-8,10-13,15-16,25,30H,3-6,9,14,17H2,1-2H3,(H,31,32)(H,33,34)/t25-/m0/s1
• InChIKey: FIQIWURNDMHKGD-VWLOTQADSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248888
• PubChem CID: 16397968

理论计算性质

• Acid pKa: 3.5360572
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.2830458
• LogD (pH = 7.4): 1.875728
• Log P: 5.2400293
• 摩尔折射率: 138.7434 cm^3
• 极化性: 54.983307 Å^3
• 极化表面积: 117.72 Å^2
• 可自由旋转的化学键: 12
• 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