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

• ChemBase编号: 198075
• 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)CCC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)c1ccccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C23H23NO6/c1-3-7-16-12-20(26)30-22-14(2)18(11-10-17(16)22)29-13-19(25)24-21(23(27)28)15-8-5-4-6-9-15/h4-6,8-12,21H,3,7,13H2,1-2H3,(H,24,25)(H,27,28)/t21-/m0/s1
• InChIKey: PBKLZGWBZVBQNV-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}-2-phenylacetic acid
• IUPAC传统名: (S)-{2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]acetamido}(phenyl)acetic acid

登记号

• PubChem SID: 164253985
• PubChem CID: 1752382

理论计算性质

• Acid pKa: 3.349733
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5012116
• LogD (pH = 7.4): 0.22168238
• Log P: 3.6367712
• 摩尔折射率: 109.783 cm^3
• 极化性: 42.367355 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