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

• ChemBase编号: 197104
• 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)CCCNC(=O)OC(C)(C)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H29NO6/c1-6-8-15-13-19(25)28-20-14(2)17(11-10-16(15)20)27-18(24)9-7-12-23-21(26)29-22(3,4)5/h10-11,13H,6-9,12H2,1-5H3,(H,23,26)
• InChIKey: HBJHNHWWDOHHEJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253014
• PubChem CID: 1750375

理论计算性质

• Acid pKa: 15.107993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1862154
• LogD (pH = 7.4): 4.1862154
• Log P: 4.1862154
• 摩尔折射率: 108.8933 cm^3
• 极化性: 42.23801 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 10
• 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