4-butyl-7-methyl-2-oxo-2H-chromen-5-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase编号: 196008
• 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)CCNC(=O)OC(C)(C)C)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OC(=O)CCNC(=O)OC(C)(C)C)cc(c2)C
• InChI: InChI=1S/C22H29NO6/c1-6-7-8-15-13-19(25)28-17-12-14(2)11-16(20(15)17)27-18(24)9-10-23-21(26)29-22(3,4)5/h11-13H,6-10H2,1-5H3,(H,23,26)
• InChIKey: SOQLBZSCUARBHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-butyl-7-methyl-2-oxo-2H-chromen-5-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC传统名: 4-butyl-7-methyl-2-oxochromen-5-yl 3-[(tert-butoxycarbonyl)amino]propanoate

登记号

• PubChem SID: 164251918
• PubChem CID: 1799864

理论计算性质

• Acid pKa: 14.660712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.342123
• LogD (pH = 7.4): 4.342123
• Log P: 4.342123
• 摩尔折射率: 108.7393 cm^3
• 极化性: 42.238052 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