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

• ChemBase编号: 189077
• 分子式: C17H21NO5
• 平均质量: 319.35234
• 单一同位素质量: 319.14197278
• SMILES: c12c(CNC(C(=O)O)C(C)C)c(ccc1c(cc(=O)o2)CC)O
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2CNC(C(=O)O)C(C)C)O
• InChI: InChI=1S/C17H21NO5/c1-4-10-7-14(20)23-16-11(10)5-6-13(19)12(16)8-18-15(9(2)3)17(21)22/h5-7,9,15,18-19H,4,8H2,1-3H3,(H,21,22)
• InChIKey: RRTLWVNESVIBJO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244987
• PubChem CID: 5861959

理论计算性质

• Acid pKa: 1.2701627
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.21302697
• LogD (pH = 7.4): -0.5892509
• Log P: 0.24322978
• 摩尔折射率: 85.2346 cm^3
• 极化性: 33.094982 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6
• 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