2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-2-phenylacetic acid

• ChemBase编号: 200213
• 分子式: C21H19NO6
• 平均质量: 381.37866
• 单一同位素质量: 381.12123733
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NC(C(=O)O)c1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H19NO6/c1-11-14-8-9-16(23)12(2)19(14)28-21(27)15(11)10-17(24)22-18(20(25)26)13-6-4-3-5-7-13/h3-9,18,23H,10H2,1-2H3,(H,22,24)(H,25,26)
• InChIKey: ZGWLUQXBQKFZEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-2-phenylacetic acid
• IUPAC传统名: [2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido](phenyl)acetic acid

登记号

• PubChem SID: 164256123
• PubChem CID: 5918632

理论计算性质

• Acid pKa: 3.3668222
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.52353823
• LogD (pH = 7.4): -0.829204
• Log P: 2.6436338
• 摩尔折射率: 100.6376 cm^3
• 极化性: 38.628475 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: Derivatives & analogs of Natural Compounds