2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid

• ChemBase编号: 204314
• 分子式: C18H21NO6
• 平均质量: 347.36244
• 单一同位素质量: 347.1368874
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NC(C(=O)O)CCC)C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
• InChI: InChI=1S/C18H21NO6/c1-4-5-12(17(22)23)19-15(21)8-11-10(3)16-13(20)6-9(2)7-14(16)25-18(11)24/h6-7,12,20H,4-5,8H2,1-3H3,(H,19,21)(H,22,23)
• InChIKey: ZZTCLUFDEMYIMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid
• IUPAC传统名: 2-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]pentanoic acid

登记号

• PubChem SID: 164260224
• PubChem CID: 6279211

理论计算性质

• Acid pKa: 3.3100665
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.06681139
• LogD (pH = 7.4): -1.3690984
• Log P: 2.2430596
• 摩尔折射率: 89.8986 cm^3
• 极化性: 34.59814 Å^3
• 极化表面积: 112.93 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