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

• ChemBase编号: 196512
• 分子式: C23H25NO7
• 平均质量: 427.4471
• 单一同位素质量: 427.16310215
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)CCNC(=O)OC(C)(C)C)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H25NO7/c1-13-18(29-19(25)10-11-24-22(27)31-23(2,3)4)9-8-16-15-7-6-14(28-5)12-17(15)21(26)30-20(13)16/h6-9,12H,10-11H2,1-5H3,(H,24,27)
• InChIKey: CEYDPVCGZAWQFE-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 3-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC传统名: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl 3-[(tert-butoxycarbonyl)amino]propanoate

登记号

• PubChem SID: 164252422
• PubChem CID: 1801059

理论计算性质

• Acid pKa: 14.605995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6933188
• LogD (pH = 7.4): 3.6933188
• Log P: 3.6933188
• 摩尔折射率: 112.508 cm^3
• 极化性: 44.783268 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 8
• 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