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

• ChemBase编号: 197339
• 分子式: C27H25NO7
• 平均质量: 475.4899
• 单一同位素质量: 475.16310215
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)cc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C27H25NO7/c1-16(2)24(28-27(31)33-15-17-7-5-4-6-8-17)26(30)34-19-10-12-21-20-11-9-18(32-3)13-22(20)25(29)35-23(21)14-19/h4-14,16,24H,15H2,1-3H3,(H,28,31)/t24-/m0/s1
• InChIKey: LSVNYLMOSDFCJN-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC传统名: 8-methoxy-6-oxobenzo[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

登记号

• PubChem SID: 164253249
• PubChem CID: 1750917

理论计算性质

• Acid pKa: 12.8379135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.069658
• LogD (pH = 7.4): 5.0696564
• Log P: 5.069658
• 摩尔折射率: 127.0639 cm^3
• 极化性: 50.749687 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