(2S)-2-[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]-3-phenylpropanoic acid

• ChemBase编号: 200479
• 分子式: C21H19NO6
• 平均质量: 381.37866
• 单一同位素质量: 381.12123733
• SMILES: c12c(c(cc(=O)o1)CC(=O)N[C@H](C(=O)O)Cc1ccccc1)ccc(c2C)O
• Canonical SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2C)O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C21H19NO6/c1-12-17(23)8-7-15-14(11-19(25)28-20(12)15)10-18(24)22-16(21(26)27)9-13-5-3-2-4-6-13/h2-8,11,16,23H,9-10H2,1H3,(H,22,24)(H,26,27)/t16-/m0/s1
• InChIKey: YENQSFQDAPRFCL-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256389
• PubChem CID: 6851192

理论计算性质

• Acid pKa: 3.42605
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.47326046
• LogD (pH = 7.4): -0.9219353
• Log P: 2.5367446
• 摩尔折射率: 101.0355 cm^3
• 极化性: 38.63201 Å^3
• 极化表面积: 112.93 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