(2S)-2-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}-3-(1H-indol-3-yl)propanoic acid

• ChemBase编号: 221536
• 分子式: C24H24N2O7
• 平均质量: 452.45656
• 单一同位素质量: 452.15835112
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C24H24N2O7/c1-24(2)10-19(28)22-18(27)8-14(9-20(22)33-24)32-12-21(29)26-17(23(30)31)7-13-11-25-16-6-4-3-5-15(13)16/h3-6,8-9,11,17,25,27H,7,10,12H2,1-2H3,(H,26,29)(H,30,31)/t17-/m0/s1
• InChIKey: WGRXUCNUVRLWSR-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}-3-(1H-indol-3-yl)propanoic acid
• IUPAC传统名: (2S)-2-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamido}-3-(1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164277446
• PubChem CID: 29147593

理论计算性质

• Acid pKa: 3.2781458
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.69043946
• LogD (pH = 7.4): -0.53804415
• Log P: 2.8940315
• 摩尔折射率: 117.6529 cm^3
• 极化性: 46.572716 Å^3
• 极化表面积: 137.95 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