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

• ChemBase编号: 183453
• 分子式: C20H25NO6
• 平均质量: 375.4156
• 单一同位素质量: 375.16818753
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)CNC(=O)OC(C)(C)C)cc2)C)CCC
• Canonical SMILES: CCCc1c(=O)oc2c(c1C)ccc(c2)OC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H25NO6/c1-6-7-15-12(2)14-9-8-13(10-16(14)26-18(15)23)25-17(22)11-21-19(24)27-20(3,4)5/h8-10H,6-7,11H2,1-5H3,(H,21,24)
• InChIKey: MGORPHXPDITHKM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239363
• PubChem CID: 1770773

理论计算性质

• Acid pKa: 12.86076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5426705
• LogD (pH = 7.4): 3.5426693
• Log P: 3.5426705
• 摩尔折射率: 98.7548 cm^3
• 极化性: 38.641407 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