3-[2-(4,4-dimethyl-1,3-oxazolidin-3-yl)-2-oxoethyl]-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase编号: 219499
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)N1C(COC1)(C)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1COCC1(C)C
• InChI: InChI=1S/C21H25NO5/c1-13(2)10-26-15-6-7-16-14(3)17(20(24)27-18(16)8-15)9-19(23)22-12-25-11-21(22,4)5/h6-8H,1,9-12H2,2-5H3
• InChIKey: CHLMZFCREVDLKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4,4-dimethyl-1,3-oxazolidin-3-yl)-2-oxoethyl]-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one
• IUPAC传统名: 3-[2-(4,4-dimethyl-1,3-oxazolidin-3-yl)-2-oxoethyl]-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]chromen-2-one

登记号

• PubChem SID: 164275409
• PubChem CID: 16409401

理论计算性质

• 质子供体: 0
• LogD (pH = 5.5): 2.6487331
• LogD (pH = 7.4): 2.6487331
• Log P: 2.6487331
• 摩尔折射率: 100.9186 cm^3
• 极化性: 39.41461 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.430191
• 质子受体: 4

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds