3,4,8-trimethyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}butanoate

• ChemBase编号: 195640
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)C(NC(=O)OC(C)(C)C)CC)C)C
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H27NO6/c1-8-15(22-20(25)28-21(5,6)7)19(24)26-16-10-9-14-11(2)12(3)18(23)27-17(14)13(16)4/h9-10,15H,8H2,1-7H3,(H,22,25)
• InChIKey: FTKXCQRVAYWDQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,8-trimethyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}butanoate
• IUPAC传统名: 3,4,8-trimethyl-2-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]butanoate

登记号

• PubChem SID: 164251550
• PubChem CID: 3809334

理论计算性质

• Acid pKa: 12.9822235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.258241
• LogD (pH = 7.4): 4.25824
• Log P: 4.258241
• 摩尔折射率: 103.6119 cm^3
• 极化性: 40.402878 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 7
• 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