2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

• ChemBase编号: 181700
• 分子式: C29H27NO7
• 平均质量: 501.52718
• 单一同位素质量: 501.17875221
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)cc2)Oc1ccccc1
• Canonical SMILES: O=C(N[C@@H](C(=O)Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C29H27NO7/c1-18(2)25(30-29(33)34-17-20-10-6-4-7-11-20)28(32)37-22-14-15-23-24(16-22)35-19(3)27(26(23)31)36-21-12-8-5-9-13-21/h4-16,18,25H,17H2,1-3H3,(H,30,33)/t25-/m1/s1
• InChIKey: UMJNJVCMQYDKTM-RUZDIDTESA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC传统名: 2-methyl-4-oxo-3-phenoxychromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

登记号

• PubChem SID: 164237610
• PubChem CID: 1287026

理论计算性质

• Acid pKa: 12.780558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.7305827
• LogD (pH = 7.4): 5.7305813
• Log P: 5.7305827
• 摩尔折射率: 136.9961 cm^3
• 极化性: 52.853268 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds