(2S)-2-[(4,6-dimethyl-2-oxo-2H-pyran-5-yl)formamido]-3-phenylpropanoic acid

• ChemBase编号: 194791
• 分子式: C17H17NO5
• 平均质量: 315.32058
• 单一同位素质量: 315.11067265
• SMILES: c1(C(=O)N[C@H](C(=O)O)Cc2ccccc2)c(oc(=O)cc1C)C
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C17H17NO5/c1-10-8-14(19)23-11(2)15(10)16(20)18-13(17(21)22)9-12-6-4-3-5-7-12/h3-8,13H,9H2,1-2H3,(H,18,20)(H,21,22)/t13-/m0/s1
• InChIKey: BZFGXOPHQDZQOB-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(4,6-dimethyl-2-oxo-2H-pyran-5-yl)formamido]-3-phenylpropanoic acid
• IUPAC传统名: (2S)-2-[(2,4-dimethyl-6-oxopyran-3-yl)formamido]-3-phenylpropanoic acid

登记号

• PubChem SID: 164250701
• PubChem CID: 906939

理论计算性质

• Acid pKa: 3.830075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07231454
• LogD (pH = 7.4): -1.5024046
• Log P: 1.7463177
• 摩尔折射率: 84.1122 cm^3
• 极化性: 31.899258 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 5
• 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