(2R)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}acetamido)-3-(1H-imidazol-5-yl)propanoic acid

• ChemBase编号: 184988
• 分子式: C25H21N3O9
• 平均质量: 507.44894
• 单一同位素质量: 507.12777927
• SMILES: c1(=O)c2c(occ1c1cc3c(OCCO3)cc1)cc(cc2O)OCC(=O)N[C@@H](C(=O)O)Cc1[nH]cnc1
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1cnc[nH]1)COc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H21N3O9/c29-18-7-15(36-11-22(30)28-17(25(32)33)6-14-9-26-12-27-14)8-21-23(18)24(31)16(10-37-21)13-1-2-19-20(5-13)35-4-3-34-19/h1-2,5,7-10,12,17,29H,3-4,6,11H2,(H,26,27)(H,28,30)(H,32,33)/t17-/m1/s1
• InChIKey: FULCZRFRCOZVKU-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}acetamido)-3-(1H-imidazol-5-yl)propanoic acid
• IUPAC传统名: (2R)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxy}acetamido)-3-(3H-imidazol-4-yl)propanoic acid

登记号

• PubChem SID: 164240898
• PubChem CID: 16396148

理论计算性质

• Acid pKa: 2.7978418
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): 0.36718246
• LogD (pH = 7.4): -0.374513
• Log P: 0.38479644
• 摩尔折射率: 126.0854 cm^3
• 极化性: 48.376266 Å^3
• 极化表面积: 169.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds