1-hydroxy-5-methyl-9-oxo-9H-xanthen-3-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase编号: 211736
• 分子式: C25H21NO7
• 平均质量: 447.43674
• 单一同位素质量: 447.13180202
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OC(=O)CCNC(=O)OCc1ccccc1)c(ccc3)C
• Canonical SMILES: O=C(OCc1ccccc1)NCCC(=O)Oc1cc(O)c2c(c1)oc1c(c2=O)cccc1C
• InChI: InChI=1S/C25H21NO7/c1-15-6-5-9-18-23(29)22-19(27)12-17(13-20(22)33-24(15)18)32-21(28)10-11-26-25(30)31-14-16-7-3-2-4-8-16/h2-9,12-13,27H,10-11,14H2,1H3,(H,26,30)
• InChIKey: HJDXBCXCJQUHAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-hydroxy-5-methyl-9-oxo-9H-xanthen-3-yl 3-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC传统名: 1-hydroxy-5-methyl-9-oxoxanthen-3-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

登记号

• PubChem SID: 164267646
• PubChem CID: 6217282

理论计算性质

• Acid pKa: 9.093178
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.902141
• LogD (pH = 7.4): 4.8936095
• Log P: 4.9022512
• 摩尔折射率: 118.7099 cm^3
• 极化性: 45.827824 Å^3
• 极化表面积: 111.16 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