4-[(2,6-dimethylmorpholin-4-yl)methyl]-6-hydroxy-7-phenyl-2H-chromen-2-one

• ChemBase编号: 206745
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)c1ccccc1)CN1CC(OC(C1)C)C
• Canonical SMILES: CC1CN(CC(O1)C)Cc1cc(=O)oc2c1cc(O)c(c2)c1ccccc1
• InChI: InChI=1S/C22H23NO4/c1-14-11-23(12-15(2)26-14)13-17-8-22(25)27-21-10-18(20(24)9-19(17)21)16-6-4-3-5-7-16/h3-10,14-15,24H,11-13H2,1-2H3
• InChIKey: ZNHYWLFQNNGBQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,6-dimethylmorpholin-4-yl)methyl]-6-hydroxy-7-phenyl-2H-chromen-2-one
• IUPAC传统名: 4-[(2,6-dimethylmorpholin-4-yl)methyl]-6-hydroxy-7-phenylchromen-2-one

登记号

• PubChem SID: 164262655
• PubChem CID: 3544522

理论计算性质

• Acid pKa: 9.074352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.584614
• LogD (pH = 7.4): 3.424873
• Log P: 3.4690392
• 摩尔折射率: 104.3613 cm^3
• 极化性: 41.63966 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3
• 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