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

• ChemBase编号: 183267
• 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)CCC)c(ccc1c(cc(=O)o2)c1ccccc1)O
• Canonical SMILES: CCCC(C(=O)O)NCc1c(O)ccc2c1oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C21H21NO5/c1-2-6-17(21(25)26)22-12-16-18(23)10-9-14-15(11-19(24)27-20(14)16)13-7-4-3-5-8-13/h3-5,7-11,17,22-23H,2,6,12H2,1H3,(H,25,26)
• InChIKey: JPEGRUWLJUUWFY-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}pentanoic acid
• IUPAC传统名: 2-{[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl]amino}pentanoic acid

登记号

• PubChem SID: 164239177
• PubChem CID: 5931693

理论计算性质

• Acid pKa: 1.1773185
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.97638917
• LogD (pH = 7.4): 0.1204746
• Log P: 1.0120054
• 摩尔折射率: 110.0337 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: 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