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

• ChemBase编号: 201684
• 分子式: C22H21NO6
• 平均质量: 395.40524
• 单一同位素质量: 395.1368874
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)NC(C(=O)O)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H21NO6/c1-12-15-9-10-17(28-3)13(2)20(15)29-22(27)16(12)11-18(24)23-19(21(25)26)14-7-5-4-6-8-14/h4-10,19H,11H2,1-3H3,(H,23,24)(H,25,26)
• InChIKey: CESWSMFUABTAQM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257594
• PubChem CID: 4357283

理论计算性质

• Acid pKa: 3.3622482
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.66589856
• LogD (pH = 7.4): -0.622627
• Log P: 2.789528
• 摩尔折射率: 105.1199 cm^3
• 极化性: 40.532383 Å^3
• 极化表面积: 101.93 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