3-(4-methoxyphenoxy)-8-methyl-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate

• ChemBase编号: 183627
• 分子式: C24H25NO8
• 平均质量: 455.4572
• 单一同位素质量: 455.15801677
• SMILES: c12c(occ(c1=O)Oc1ccc(cc1)OC)c(c(OC(=O)CNC(=O)OC(C)(C)C)cc2)C
• Canonical SMILES: COc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2C)OC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H25NO8/c1-14-18(32-20(26)12-25-23(28)33-24(2,3)4)11-10-17-21(27)19(13-30-22(14)17)31-16-8-6-15(29-5)7-9-16/h6-11,13H,12H2,1-5H3,(H,25,28)
• InChIKey: WCVDLEQDKICVOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenoxy)-8-methyl-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate
• IUPAC传统名: 3-(4-methoxyphenoxy)-8-methyl-4-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]acetate

登记号

• PubChem SID: 164239537
• PubChem CID: 1556272

理论计算性质

• Acid pKa: 12.754067
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7574873
• LogD (pH = 7.4): 3.7574856
• Log P: 3.7574873
• 摩尔折射率: 118.3849 cm^3
• 极化性: 45.768017 Å^3
• 极化表面积: 109.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds