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

• ChemBase编号: 196042
• 分子式: C22H29NO6
• 平均质量: 403.46876
• 单一同位素质量: 403.19948765
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(=O)C(NC(=O)OC(C)(C)C)CC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)C(NC(=O)OC(C)(C)C)CC
• InChI: InChI=1S/C22H29NO6/c1-7-9-14-12-18(24)28-19-13(3)17(11-10-15(14)19)27-20(25)16(8-2)23-21(26)29-22(4,5)6/h10-12,16H,7-9H2,1-6H3,(H,23,26)
• InChIKey: VOBSCJWGBGGLNE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251952
• PubChem CID: 5216341

理论计算性质

• Acid pKa: 12.982916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.751828
• LogD (pH = 7.4): 4.7518272
• Log P: 4.751828
• 摩尔折射率: 108.4568 cm^3
• 极化性: 42.237843 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