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

• ChemBase编号: 199325
• 分子式: C20H17NO6
• 平均质量: 367.35208
• 单一同位素质量: 367.10558727
• SMILES: c12c(c(cc(=O)o1)CC(=O)NC(C(=O)O)c1ccccc1)ccc(c2C)O
• Canonical SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2C)O)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H17NO6/c1-11-15(22)8-7-14-13(10-17(24)27-19(11)14)9-16(23)21-18(20(25)26)12-5-3-2-4-6-12/h2-8,10,18,22H,9H2,1H3,(H,21,23)(H,25,26)
• InChIKey: NVUSCGNULWDBOO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255235
• PubChem CID: 5926315

理论计算性质

• Acid pKa: 3.270058
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.036009535
• LogD (pH = 7.4): -1.2466894
• Log P: 2.2480834
• 摩尔折射率: 96.2805 cm^3
• 极化性: 36.795284 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds