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

• ChemBase编号: 192728
• 分子式: C18H23NO5
• 平均质量: 333.37892
• 单一同位素质量: 333.15762284
• SMILES: c12c(CNC(C(=O)O)C(C)C)c(ccc1c(cc(=O)o2)CCC)O
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2CNC(C(=O)O)C(C)C)O
• InChI: InChI=1S/C18H23NO5/c1-4-5-11-8-15(21)24-17-12(11)6-7-14(20)13(17)9-19-16(10(2)3)18(22)23/h6-8,10,16,19-20H,4-5,9H2,1-3H3,(H,22,23)
• InChIKey: UPVQCGYGOPISTK-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}-3-methylbutanoic acid
• IUPAC传统名: 2-{[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl]amino}-3-methylbutanoic acid

登记号

• PubChem SID: 164248638
• PubChem CID: 5927814

理论计算性质

• Acid pKa: 1.2700679
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6575348
• LogD (pH = 7.4): -0.14538595
• Log P: 0.6877966
• 摩尔折射率: 89.8356 cm^3
• 极化性: 34.930225 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