2-{2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-2-phenylacetic acid

• ChemBase编号: 183364
• 分子式: C22H21NO6
• 平均质量: 395.40524
• 单一同位素质量: 395.1368874
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OCC(=O)NC(C(=O)O)c1ccccc1)CC
• Canonical SMILES: CCc1cc2c(C)cc(=O)oc2cc1OCC(=O)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H21NO6/c1-3-14-10-16-13(2)9-20(25)29-18(16)11-17(14)28-12-19(24)23-21(22(26)27)15-7-5-4-6-8-15/h4-11,21H,3,12H2,1-2H3,(H,23,24)(H,26,27)
• InChIKey: QUYWHDBFNWGGHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-2-phenylacetic acid
• IUPAC传统名: {2-[(6-ethyl-4-methyl-2-oxochromen-7-yl)oxy]acetamido}(phenyl)acetic acid

登记号

• PubChem SID: 164239274
• PubChem CID: 3699020

理论计算性质

• Acid pKa: 3.2615345
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9729083
• LogD (pH = 7.4): -0.24177073
• Log P: 3.1922026
• 摩尔折射率: 105.182 cm^3
• 极化性: 40.52997 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 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