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

• ChemBase编号: 196975
• 分子式: C17H19NO6
• 平均质量: 333.33586
• 单一同位素质量: 333.12123733
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: Cc1c(OCC(=O)N[C@H](C(=O)O)C)ccc2c1oc(=O)cc2CC
• InChI: InChI=1S/C17H19NO6/c1-4-11-7-15(20)24-16-9(2)13(6-5-12(11)16)23-8-14(19)18-10(3)17(21)22/h5-7,10H,4,8H2,1-3H3,(H,18,19)(H,21,22)/t10-/m0/s1
• InChIKey: UNWQEALVTBLQIQ-JTQLQIEISA-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}propanoic acid
• IUPAC传统名: (2S)-2-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}propanoic acid

登记号

• PubChem SID: 164252885
• PubChem CID: 907437

理论计算性质

• Acid pKa: 3.289681
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.368106
• LogD (pH = 7.4): -1.6037295
• Log P: 1.8245373
• 摩尔折射率: 85.318 cm^3
• 极化性: 32.83741 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