8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 4-{[(tert-butoxy)carbonyl]amino}butanoate

• ChemBase编号: 198360
• 分子式: C24H27NO7
• 平均质量: 441.47368
• 单一同位素质量: 441.17875221
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)CCCNC(=O)OC(C)(C)C)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H27NO7/c1-14-19(30-20(26)7-6-12-25-23(28)32-24(2,3)4)11-10-17-16-9-8-15(29-5)13-18(16)22(27)31-21(14)17/h8-11,13H,6-7,12H2,1-5H3,(H,25,28)
• InChIKey: WEJORZBBOCPCBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 4-{[(tert-butoxy)carbonyl]amino}butanoate
• IUPAC传统名: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl 4-[(tert-butoxycarbonyl)amino]butanoate

登记号

• PubChem SID: 164254270
• PubChem CID: 1802175

理论计算性质

• Acid pKa: 15.32338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.98198
• LogD (pH = 7.4): 3.98198
• Log P: 3.98198
• 摩尔折射率: 117.263 cm^3
• 极化性: 46.62066 Å^3
• 极化表面积: 100.16 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