7-methyl-2-oxo-4-propyl-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}acetate

• ChemBase编号: 197712
• 分子式: C23H23NO6
• 平均质量: 409.43182
• 单一同位素质量: 409.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)CNC(=O)OCc1ccccc1)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OC(=O)CNC(=O)OCc1ccccc1)cc(c2)C
• InChI: InChI=1S/C23H23NO6/c1-3-7-17-12-20(25)29-18-10-15(2)11-19(22(17)18)30-21(26)13-24-23(27)28-14-16-8-5-4-6-9-16/h4-6,8-12H,3,7,13-14H2,1-2H3,(H,24,27)
• InChIKey: VGYRXMKSFFAQPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-oxo-4-propyl-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}acetate
• IUPAC传统名: 7-methyl-2-oxo-4-propylchromen-5-yl 2-{[(benzyloxy)carbonyl]amino}acetate

登记号

• PubChem SID: 164253622
• PubChem CID: 1751730

理论计算性质

• Acid pKa: 13.110729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3310547
• LogD (pH = 7.4): 4.331054
• Log P: 4.331055
• 摩尔折射率: 110.2459 cm^3
• 极化性: 42.61067 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