4-oxo-3-phenoxy-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate

• ChemBase编号: 182699
• 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](NC(=O)OC(C)(C)C)C(CC)C)cc2)Oc1ccccc1
• Canonical SMILES: CCC([C@H](C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C26H29NO7/c1-6-16(2)22(27-25(30)34-26(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/h7-16,22H,6H2,1-5H3,(H,27,30)/t16?,22-/m1/s1
• InChIKey: LXLQOSVRHSCFLC-VXNXSFHZSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-3-phenoxy-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate
• IUPAC传统名: 4-oxo-3-phenoxychromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoate

登记号

• PubChem SID: 164238609
• PubChem CID: 16395515

理论计算性质

• Acid pKa: 12.799648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.3025656
• LogD (pH = 7.4): 5.3025637
• Log P: 5.3025656
• 摩尔折射率: 124.971 cm^3
• 极化性: 48.804245 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