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

• ChemBase编号: 192574
• 分子式: C19H25NO5
• 平均质量: 347.4055
• 单一同位素质量: 347.17327291
• SMILES: c12c(CNC(C(=O)O)CC(C)C)c(ccc1c(cc(=O)o2)CCC)O
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2CNC(C(=O)O)CC(C)C)O
• InChI: InChI=1S/C19H25NO5/c1-4-5-12-9-17(22)25-18-13(12)6-7-16(21)14(18)10-20-15(19(23)24)8-11(2)3/h6-7,9,11,15,20-21H,4-5,8,10H2,1-3H3,(H,23,24)
• InChIKey: IQZDVXSHBFSQBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(7-hydroxy-2-oxo-4-propyl-2H-chromen-8-yl)methyl]amino}-4-methylpentanoic acid
• IUPAC传统名: 2-{[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl]amino}-4-methylpentanoic acid

登记号

• PubChem SID: 164248484
• PubChem CID: 5919938

理论计算性质

• Acid pKa: 1.3469032
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0241691
• LogD (pH = 7.4): 0.22119516
• Log P: 1.0543067
• 摩尔折射率: 94.5136 cm^3
• 极化性: 36.766495 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 8
• 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