8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

• ChemBase编号: 197222
• 分子式: C28H27NO7
• 平均质量: 489.51648
• 单一同位素质量: 489.17875221
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H27NO7/c1-16(2)24(29-28(32)34-15-18-8-6-5-7-9-18)27(31)35-23-13-12-21-20-11-10-19(33-4)14-22(20)26(30)36-25(21)17(23)3/h5-14,16,24H,15H2,1-4H3,(H,29,32)/t24-/m0/s1
• InChIKey: LKSPQLCXKHNFNY-DEOSSOPVSA-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 (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC传统名: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

登记号

• PubChem SID: 164253132
• PubChem CID: 1750658

理论计算性质

• Acid pKa: 12.91507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.583079
• LogD (pH = 7.4): 5.583078
• Log P: 5.583079
• 摩尔折射率: 132.1051 cm^3
• 极化性: 52.515045 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: false

分子性质

产品相关信息

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds