2-{[(7-hydroxy-2-oxo-4-phenyl-2H-chromen-8-yl)methyl]amino}-3-methylbutanoic acid

• ChemBase编号: 183504
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c12c(CNC(C(=O)O)C(C)C)c(ccc1c(cc(=O)o2)c1ccccc1)O
• Canonical SMILES: CC(C(C(=O)O)NCc1c(O)ccc2c1oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C21H21NO5/c1-12(2)19(21(25)26)22-11-16-17(23)9-8-14-15(10-18(24)27-20(14)16)13-6-4-3-5-7-13/h3-10,12,19,22-23H,11H2,1-2H3,(H,25,26)
• InChIKey: YOCIUTZYUSFEOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(7-hydroxy-2-oxo-4-phenyl-2H-chromen-8-yl)methyl]amino}-3-methylbutanoic acid
• IUPAC传统名: 2-{[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl]amino}-3-methylbutanoic acid

登记号

• PubChem SID: 164239414
• PubChem CID: 5466060

理论计算性质

• Acid pKa: 1.1717889
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8967841
• LogD (pH = 7.4): 0.04097875
• Log P: 0.93240416
• 摩尔折射率: 109.9043 cm^3
• 极化性: 38.97504 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6
• 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