5-hydroxy-2,2-dimethyl-7-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase编号: 218589
• 分子式: C17H21NO5
• 平均质量: 319.35234
• 单一同位素质量: 319.14197278
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)N1CCCC1)(C)C
• Canonical SMILES: O=C(N1CCCC1)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C17H21NO5/c1-17(2)9-13(20)16-12(19)7-11(8-14(16)23-17)22-10-15(21)18-5-3-4-6-18/h7-8,19H,3-6,9-10H2,1-2H3
• InChIKey: PJTWXMLDOFUZNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-2,2-dimethyl-7-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC传统名: 5-hydroxy-2,2-dimethyl-7-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]-3H-1-benzopyran-4-one

登记号

• PubChem SID: 164274499
• PubChem CID: 16408543

理论计算性质

• Acid pKa: 9.876396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7216511
• LogD (pH = 7.4): 1.7202332
• Log P: 1.7216692
• 摩尔折射率: 83.8066 cm^3
• 极化性: 32.400707 Å^3
• 极化表面积: 76.07 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