4-[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]butanoic acid

• ChemBase编号: 200631
• 分子式: C16H17NO6
• 平均质量: 319.30928
• 单一同位素质量: 319.10558727
• SMILES: c12c(c(cc(=O)o1)CC(=O)NCCCC(=O)O)ccc(c2C)O
• Canonical SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2C)O)NCCCC(=O)O
• InChI: InChI=1S/C16H17NO6/c1-9-12(18)5-4-11-10(8-15(22)23-16(9)11)7-13(19)17-6-2-3-14(20)21/h4-5,8,18H,2-3,6-7H2,1H3,(H,17,19)(H,20,21)
• InChIKey: MALHCOJCXXDRNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]butanoic acid
• IUPAC传统名: 4-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetamido]butanoic acid

登记号

• PubChem SID: 164256541
• PubChem CID: 5913328

理论计算性质

• Acid pKa: 4.083842
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.59266067
• LogD (pH = 7.4): -2.3341777
• Log P: 0.8373279
• 摩尔折射率: 81.377 cm^3
• 极化性: 30.942318 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