(2S)-2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-phenylpropanoic acid

• ChemBase编号: 198011
• 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)CC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-3-16-12-21(26)30-22-14(2)19(10-9-17(16)22)29-13-20(25)24-18(23(27)28)11-15-7-5-4-6-8-15/h4-10,12,18H,3,11,13H2,1-2H3,(H,24,25)(H,27,28)/t18-/m0/s1
• InChIKey: UZKUNSSWUYPKMT-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-phenylpropanoic acid
• IUPAC传统名: (2S)-2-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}-3-phenylpropanoic acid

登记号

• PubChem SID: 164253921
• PubChem CID: 1752201

理论计算性质

• Acid pKa: 3.513861
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5025188
• LogD (pH = 7.4): 0.109663114
• Log P: 3.4808636
• 摩尔折射率: 109.937 cm^3
• 极化性: 42.3711 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

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds