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

• ChemBase编号: 198114
• 分子式: C24H33NO6
• 平均质量: 431.52192
• 单一同位素质量: 431.23078778
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)C(NC(=O)OC(C)(C)C)CCC)C)CCCC
• Canonical SMILES: CCCC(C(=O)Oc1cc(C)cc2c1c(CCCC)cc(=O)o2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H33NO6/c1-7-9-11-16-14-20(26)29-18-12-15(3)13-19(21(16)18)30-22(27)17(10-8-2)25-23(28)31-24(4,5)6/h12-14,17H,7-11H2,1-6H3,(H,25,28)
• InChIKey: DCLXQSNZWRZPHU-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}pentanoate
• IUPAC传统名: 4-butyl-7-methyl-2-oxochromen-5-yl 2-[(tert-butoxycarbonyl)amino]pentanoate

登记号

• PubChem SID: 164254024
• PubChem CID: 3740344

理论计算性质

• Acid pKa: 13.133338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.6409655
• LogD (pH = 7.4): 5.6409645
• Log P: 5.6409655
• 摩尔折射率: 117.6588 cm^3
• 极化性: 45.910145 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 11
• 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