(2R)-2-(2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl]oxy}propanamido)-3-phenylpropanoic acid

• ChemBase编号: 203618
• 分子式: C27H26N2O6S
• 平均质量: 506.57014
• 单一同位素质量: 506.15115756
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(OC(C(=O)N[C@@H](C(=O)O)Cc1ccccc1)C)c(c2)CC
• Canonical SMILES: CCc1cc2c(cc1OC(C(=O)N[C@@H](C(=O)O)Cc1ccccc1)C)occ(c2=O)c1scc(n1)C
• InChI: InChI=1S/C27H26N2O6S/c1-4-18-11-19-23(34-13-20(24(19)30)26-28-15(2)14-36-26)12-22(18)35-16(3)25(31)29-21(27(32)33)10-17-8-6-5-7-9-17/h5-9,11-14,16,21H,4,10H2,1-3H3,(H,29,31)(H,32,33)/t16?,21-/m1/s1
• InChIKey: LVNMVZOOCLXEOC-CAWMZFRYSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-(2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl]oxy}propanamido)-3-phenylpropanoic acid
• IUPAC传统名: (2R)-2-(2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxy}propanamido)-3-phenylpropanoic acid

登记号

• PubChem SID: 164259528
• PubChem CID: 16400828

理论计算性质

• Acid pKa: 3.3990126
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.3835654
• LogD (pH = 7.4): 1.0689656
• Log P: 4.47215
• 摩尔折射率: 133.6176 cm^3
• 极化性: 51.50884 Å^3
• 极化表面积: 114.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds