(2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-phenylpropanoic acid

• ChemBase编号: 205517
• 分子式: C22H21NO6
• 平均质量: 395.40524
• 单一同位素质量: 395.1368874
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)N[C@H](C(=O)O)Cc1ccccc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C22H21NO6/c1-12-8-17(24)20-13(2)15(22(28)29-18(20)9-12)11-19(25)23-16(21(26)27)10-14-6-4-3-5-7-14/h3-9,16,24H,10-11H2,1-2H3,(H,23,25)(H,26,27)/t16-/m0/s1
• InChIKey: RTXHXLWWUGSESJ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-phenylpropanoic acid
• IUPAC传统名: (2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]-3-phenylpropanoic acid

登记号

• PubChem SID: 164261427
• PubChem CID: 6851271

理论计算性质

• Acid pKa: 3.3750358
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8179229
• LogD (pH = 7.4): -0.6650036
• Log P: 2.932295
• 摩尔折射率: 105.3926 cm^3
• 极化性: 40.466366 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