4-oxo-3-phenoxy-4H-chromen-7-yl (2R)-2-{[(2,2-dimethylpropanoyl)oxy]amino}-3-methylpentanoate

• ChemBase编号: 183990
• 分子式: C26H29NO7
• 平均质量: 467.51096
• 单一同位素质量: 467.19440227
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](NOC(=O)C(C)(C)C)C(CC)C)cc2)Oc1ccccc1
• Canonical SMILES: CCC([C@H](C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1)NOC(=O)C(C)(C)C)C
• InChI: InChI=1S/C26H29NO7/c1-6-16(2)22(27-34-25(30)26(3,4)5)24(29)33-18-12-13-19-20(14-18)31-15-21(23(19)28)32-17-10-8-7-9-11-17/h7-16,22,27H,6H2,1-5H3/t16?,22-/m1/s1
• InChIKey: AJDZETJDTSOYAU-VXNXSFHZSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-3-phenoxy-4H-chromen-7-yl (2R)-2-{[(2,2-dimethylpropanoyl)oxy]amino}-3-methylpentanoate
• IUPAC传统名: 4-oxo-3-phenoxychromen-7-yl (2R)-2-{[(2,2-dimethylpropanoyl)oxy]amino}-3-methylpentanoate

登记号

• PubChem SID: 164239900
• PubChem CID: 16395856

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.861523
• LogD (pH = 7.4): 5.8615355
• Log P: 5.861536
• 摩尔折射率: 135.2093 cm^3
• 极化性: 49.186485 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 11
• 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