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

• ChemBase编号: 184165
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c12c(CNC(C(=O)O)CC(C)C)c(ccc1c(cc(=O)o2)c1ccccc1)O
• Canonical SMILES: CC(CC(C(=O)O)NCc1c(O)ccc2c1oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C22H23NO5/c1-13(2)10-18(22(26)27)23-12-17-19(24)9-8-15-16(11-20(25)28-21(15)17)14-6-4-3-5-7-14/h3-9,11,13,18,23-24H,10,12H2,1-2H3,(H,26,27)
• InChIKey: KKAMOXGUTPOGNY-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}-4-methylpentanoic acid
• IUPAC传统名: 2-{[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl]amino}-4-methylpentanoic acid

登记号

• PubChem SID: 164240075
• PubChem CID: 5796946

理论计算性质

• Acid pKa: 1.2497302
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.263416
• LogD (pH = 7.4): 0.40755662
• Log P: 1.2989358
• 摩尔折射率: 114.5823 cm^3
• 极化性: 40.814075 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 7
• 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