3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}butanoate

• ChemBase编号: 196786
• 分子式: C24H25NO6
• 平均质量: 423.4584
• 单一同位素质量: 423.16818753
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)C(NC(=O)OCc1ccccc1)CC)C)C
• Canonical SMILES: CCC(C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H25NO6/c1-5-18(25-24(28)29-13-17-9-7-6-8-10-17)23(27)31-20-12-14(2)11-19-21(20)15(3)16(4)22(26)30-19/h6-12,18H,5,13H2,1-4H3,(H,25,28)
• InChIKey: DLOJKCNVDSWOMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}butanoate
• IUPAC传统名: 3,4,7-trimethyl-2-oxochromen-5-yl 2-{[(benzyloxy)carbonyl]amino}butanoate

登记号

• PubChem SID: 164252696
• PubChem CID: 3843924

理论计算性质

• Acid pKa: 13.057718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.928755
• LogD (pH = 7.4): 4.928754
• Log P: 4.928755
• 摩尔折射率: 114.4189 cm^3
• 极化性: 44.447388 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 8
• 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