(2S)-2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-phenylpropanoic acid

• ChemBase编号: 193187
• 分子式: C22H21NO6
• 平均质量: 395.40524
• 单一同位素质量: 395.1368874
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N[C@H](C(=O)O)Cc1ccccc1)cc2)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C22H21NO6/c1-13-14(2)22(27)29-19-11-16(8-9-17(13)19)28-12-20(24)23-18(21(25)26)10-15-6-4-3-5-7-15/h3-9,11,18H,10,12H2,1-2H3,(H,23,24)(H,25,26)/t18-/m0/s1
• InChIKey: DRRKROHDVNVZLV-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249097
• PubChem CID: 1792817

理论计算性质

• Acid pKa: 3.405481
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8360924
• LogD (pH = 7.4): -0.48310107
• Log P: 2.9184241
• 摩尔折射率: 104.6519 cm^3
• 极化性: 40.608624 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 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