2-{2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-phenylpropanoic acid

• ChemBase编号: 184759
• 分子式: C23H23NO6
• 平均质量: 409.43182
• 单一同位素质量: 409.15253746
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OCC(=O)NC(C(=O)O)Cc1ccccc1)CC
• Canonical SMILES: CCc1cc2c(C)cc(=O)oc2cc1OCC(=O)NC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-3-16-11-17-14(2)9-22(26)30-20(17)12-19(16)29-13-21(25)24-18(23(27)28)10-15-7-5-4-6-8-15/h4-9,11-12,18H,3,10,13H2,1-2H3,(H,24,25)(H,27,28)
• InChIKey: PIFDTDZOSWFTGB-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}-3-phenylpropanoic acid
• IUPAC传统名: 2-{2-[(6-ethyl-4-methyl-2-oxochromen-7-yl)oxy]acetamido}-3-phenylpropanoic acid

登记号

• PubChem SID: 164240669
• PubChem CID: 3402935

理论计算性质

• Acid pKa: 3.4247856
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4170095
• LogD (pH = 7.4): 0.08434657
• Log P: 3.4808636
• 摩尔折射率: 109.937 cm^3
• 极化性: 42.36898 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 8
• 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