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

• ChemBase编号: 219948
• 分子式: C22H20N2O7
• 平均质量: 424.4034
• 单一同位素质量: 424.12705099
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2C)NCC(=O)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H20N2O7/c1-13-9-20(27)31-17-10-15(7-8-16(13)17)30-12-19(26)23-11-18(25)24-21(22(28)29)14-5-3-2-4-6-14/h2-10,21H,11-12H2,1H3,(H,23,26)(H,24,25)(H,28,29)/t21-/m0/s1
• InChIKey: OIOSXRRXLUUCKD-NRFANRHFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275858
• PubChem CID: 17571816

理论计算性质

• Acid pKa: 3.4576564
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.9034149
• LogD (pH = 7.4): -2.2586882
• Log P: 1.1289291
• 摩尔折射率: 108.3433 cm^3
• 极化性: 41.87185 Å^3
• 极化表面积: 131.03 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