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

• ChemBase编号: 183468
• 分子式: C25H21NO5
• 平均质量: 415.43794
• 单一同位素质量: 415.14197278
• SMILES: c12c(CNC(C(=O)O)Cc3ccccc3)c(ccc1c(cc(=O)o2)c1ccccc1)O
• Canonical SMILES: O=c1cc(c2ccccc2)c2c(o1)c(CNC(C(=O)O)Cc1ccccc1)c(cc2)O
• InChI: InChI=1S/C25H21NO5/c27-22-12-11-18-19(17-9-5-2-6-10-17)14-23(28)31-24(18)20(22)15-26-21(25(29)30)13-16-7-3-1-4-8-16/h1-12,14,21,26-27H,13,15H2,(H,29,30)
• InChIKey: LBUXRSIZBJQCAB-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-phenylpropanoic acid
• IUPAC传统名: 2-{[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl]amino}-3-phenylpropanoic acid

登记号

• PubChem SID: 164239378
• PubChem CID: 5466062

理论计算性质

• Acid pKa: 1.2374135
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6656412
• LogD (pH = 7.4): 0.8096623
• Log P: 1.7011815
• 摩尔折射率: 125.5277 cm^3
• 极化性: 44.878437 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: Rare Derivatives of Natural Compounds