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

• ChemBase编号: 192472
• 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)C(C)C)c(ccc1c(cc(=O)o2)CCCC)O
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2CNC(C(=O)O)C(C)C)O
• InChI: InChI=1S/C19H25NO5/c1-4-5-6-12-9-16(22)25-18-13(12)7-8-15(21)14(18)10-20-17(11(2)3)19(23)24/h7-9,11,17,20-21H,4-6,10H2,1-3H3,(H,23,24)
• InChIKey: CBPWFNJOVAQVIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-butyl-7-hydroxy-2-oxo-2H-chromen-8-yl)methyl]amino}-3-methylbutanoic acid
• IUPAC传统名: 2-{[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methyl]amino}-3-methylbutanoic acid

登记号

• PubChem SID: 164248382
• PubChem CID: 6040496

理论计算性质

• Acid pKa: 1.2700646
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1021011
• LogD (pH = 7.4): 0.29915583
• Log P: 1.1323652
• 摩尔折射率: 94.4366 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