(2S)-3-(1H-indol-3-yl)-2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]propanoic acid

• ChemBase编号: 204390
• 分子式: C27H22N2O6
• 平均质量: 470.47338
• 单一同位素质量: 470.14778643
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)cccc3
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc2c(c1C)oc(=O)c1c2cccc1
• InChI: InChI=1S/C27H22N2O6/c1-15-23(11-10-19-18-7-2-3-8-20(18)27(33)35-25(15)19)34-14-24(30)29-22(26(31)32)12-16-13-28-21-9-5-4-6-17(16)21/h2-11,13,22,28H,12,14H2,1H3,(H,29,30)(H,31,32)/t22-/m0/s1
• InChIKey: KPSVCBXPHRRKCB-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(1H-indol-3-yl)-2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]propanoic acid
• IUPAC传统名: (2S)-3-(1H-indol-3-yl)-2-[2-({4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetamido]propanoic acid

登记号

• PubChem SID: 164260300
• PubChem CID: 1768585

理论计算性质

• Acid pKa: 3.7361422
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2137427
• LogD (pH = 7.4): 0.6870803
• Log P: 3.9776301
• 摩尔折射率: 127.531 cm^3
• 极化性: 51.266342 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: Derivatives & analogs of Natural Compounds