7-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy}-2-methyl-3-phenyl-4H-chromen-4-one

• ChemBase编号: 219347
• 分子式: C23H23NO5
• 平均质量: 393.43242
• 单一同位素质量: 393.15762284
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N1[C@H](CO)CCC1)cc2)c1ccccc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C
• InChI: InChI=1S/C23H23NO5/c1-15-22(16-6-3-2-4-7-16)23(27)19-10-9-18(12-20(19)29-15)28-14-21(26)24-11-5-8-17(24)13-25/h2-4,6-7,9-10,12,17,25H,5,8,11,13-14H2,1H3/t17-/m0/s1
• InChIKey: XWQGRJXKNVHATI-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy}-2-methyl-3-phenyl-4H-chromen-4-one
• IUPAC传统名: 7-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy}-2-methyl-3-phenylchromen-4-one

登记号

• PubChem SID: 164275257
• PubChem CID: 16409255

理论计算性质

• Acid pKa: 15.078869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2758253
• LogD (pH = 7.4): 2.275825
• Log P: 2.2758253
• 摩尔折射率: 109.2262 cm^3
• 极化性: 41.78155 Å^3
• 极化表面积: 76.07 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