4-butyl-7-methyl-2-oxo-2H-chromen-5-yl 2-{[(tert-butoxy)carbonyl]amino}butanoate

• ChemBase编号: 195593
• 分子式: C23H31NO6
• 平均质量: 417.49534
• 单一同位素质量: 417.21513772
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)C(NC(=O)OC(C)(C)C)CC)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OC(=O)C(NC(=O)OC(C)(C)C)CC)cc(c2)C
• InChI: InChI=1S/C23H31NO6/c1-7-9-10-15-13-19(25)28-17-11-14(3)12-18(20(15)17)29-21(26)16(8-2)24-22(27)30-23(4,5)6/h11-13,16H,7-10H2,1-6H3,(H,24,27)
• InChIKey: KQSZLKPDJVVDGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-butyl-7-methyl-2-oxo-2H-chromen-5-yl 2-{[(tert-butoxy)carbonyl]amino}butanoate
• IUPAC传统名: 4-butyl-7-methyl-2-oxochromen-5-yl 2-[(tert-butoxycarbonyl)amino]butanoate

登记号

• PubChem SID: 164251503
• PubChem CID: 3727722

理论计算性质

• Acid pKa: 13.08785
• 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: 44.073635 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