4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}butanoate

• ChemBase编号: 196081
• 分子式: C24H25NO6
• 平均质量: 423.4584
• 单一同位素质量: 423.16818753
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(=O)C(NC(=O)OCc1ccccc1)CC
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1C)oc(=O)cc2CC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H25NO6/c1-4-17-13-21(26)31-22-15(3)20(12-11-18(17)22)30-23(27)19(5-2)25-24(28)29-14-16-9-7-6-8-10-16/h6-13,19H,4-5,14H2,1-3H3,(H,25,28)
• InChIKey: FZQKAYDPEPLRIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}butanoate
• IUPAC传统名: 4-ethyl-8-methyl-2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}butanoate

登记号

• PubChem SID: 164251991
• PubChem CID: 3811347

理论计算性质

• Acid pKa: 12.949209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9777727
• LogD (pH = 7.4): 4.9777718
• Log P: 4.9777727
• 摩尔折射率: 114.6628 cm^3
• 极化性: 44.44744 Å^3
• 极化表面积: 90.93 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: Derivatives & analogs of Natural Compounds