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

• ChemBase编号: 220451
• 分子式: C23H22N2O7
• 平均质量: 438.42998
• 单一同位素质量: 438.14270105
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)c1ccccc1)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)N[C@@H](c1ccccc1)C(=O)O)C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C23H22N2O7/c1-13-10-20(27)32-18-11-16(8-9-17(13)18)31-12-19(26)24-14(2)22(28)25-21(23(29)30)15-6-4-3-5-7-15/h3-11,14,21H,12H2,1-2H3,(H,24,26)(H,25,28)(H,29,30)/t14-,21-/m0/s1
• InChIKey: QHHBVIGRDJSDLL-QKKBWIMNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276361
• PubChem CID: 17572255

理论计算性质

• Acid pKa: 3.5326898
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.26253223
• LogD (pH = 7.4): -1.6676846
• Log P: 1.6976935
• 摩尔折射率: 112.8372 cm^3
• 极化性: 43.702408 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