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

• ChemBase编号: 197226
• 分子式: C22H29NO6
• 平均质量: 403.46876
• 单一同位素质量: 403.19948765
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)C(NC(=O)OC(C)(C)C)CCC)C)CC
• Canonical SMILES: CCCC(C(=O)Oc1cc(C)cc2c1c(CC)cc(=O)o2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H29NO6/c1-7-9-15(23-21(26)29-22(4,5)6)20(25)28-17-11-13(3)10-16-19(17)14(8-2)12-18(24)27-16/h10-12,15H,7-9H2,1-6H3,(H,23,26)
• InChIKey: UBGDKHCSMXAMRY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253136
• PubChem CID: 3412963

理论计算性质

• Acid pKa: 13.152012
• 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: 42.23792 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