5-hydroxy-7-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy}-2-phenyl-4H-chromen-4-one

• ChemBase编号: 219532
• 分子式: C22H21NO6
• 平均质量: 395.40524
• 单一同位素质量: 395.1368874
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N1[C@H](CO)CCC1)c1ccccc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C22H21NO6/c24-12-15-7-4-8-23(15)21(27)13-28-16-9-17(25)22-18(26)11-19(29-20(22)10-16)14-5-2-1-3-6-14/h1-3,5-6,9-11,15,24-25H,4,7-8,12-13H2/t15-/m0/s1
• InChIKey: XATDFLPMPKIQKC-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-7-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy}-2-phenyl-4H-chromen-4-one
• IUPAC传统名: 5-hydroxy-7-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy}-2-phenylchromen-4-one

登记号

• PubChem SID: 164275442
• PubChem CID: 16409434

理论计算性质

• Acid pKa: 8.548712
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.049619
• LogD (pH = 7.4): 2.0204613
• Log P: 2.0500038
• 摩尔折射率: 106.619 cm^3
• 极化性: 40.57218 Å^3
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 5
• 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