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

• ChemBase编号: 195420
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)CNC(=O)OC(C)(C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H23NO6/c1-5-6-12-9-16(21)25-15-10-13(7-8-14(12)15)24-17(22)11-20-18(23)26-19(2,3)4/h7-10H,5-6,11H2,1-4H3,(H,20,23)
• InChIKey: ZFEOWFXBRIOYAR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251330
• PubChem CID: 1748918

理论计算性质

• Acid pKa: 12.861797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.14712
• LogD (pH = 7.4): 3.1471188
• Log P: 3.14712
• 摩尔折射率: 94.3977 cm^3
• 极化性: 36.80848 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