2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-2-phenylacetic acid

• ChemBase编号: 200968
• 分子式: C20H17NO6
• 平均质量: 367.35208
• 单一同位素质量: 367.10558727
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NC(C(=O)O)c1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H17NO6/c1-11-14-8-7-13(22)9-16(14)27-20(26)15(11)10-17(23)21-18(19(24)25)12-5-3-2-4-6-12/h2-9,18,22H,10H2,1H3,(H,21,23)(H,24,25)
• InChIKey: NSTZDWNJRDSQJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-2-phenylacetic acid
• IUPAC传统名: [2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamido](phenyl)acetic acid

登记号

• PubChem SID: 164256878
• PubChem CID: 5938720

理论计算性质

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.016044782
• LogD (pH = 7.4): -1.4409658
• Log P: 2.1302125
• 摩尔折射率: 95.5964 cm^3
• 极化性: 36.867847 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
• Acid pKa: 3.3409314

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds