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

• ChemBase编号: 195527
• 分子式: C23H31NO6
• 平均质量: 417.49534
• 单一同位素质量: 417.21513772
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(=O)C(NC(=O)OC(C)(C)C)CC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(=O)C(NC(=O)OC(C)(C)C)CC
• InChI: InChI=1S/C23H31NO6/c1-7-9-10-15-13-19(25)29-20-14(3)18(12-11-16(15)20)28-21(26)17(8-2)24-22(27)30-23(4,5)6/h11-13,17H,7-10H2,1-6H3,(H,24,27)
• InChIKey: LSRHBMLQLKYXQY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251437
• PubChem CID: 4358853

理论计算性质

• Acid pKa: 12.982913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.196397
• LogD (pH = 7.4): 5.196396
• Log P: 5.196397
• 摩尔折射率: 113.0578 cm^3
• 极化性: 44.07357 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds