(2R,3S)-3-hydroxy-2-{5-[5-(hydroxymethyl)furan-2-yl]-4-phenyl-1H-imidazol-1-yl}butanoic acid

• ChemBase编号: 685148
• 分子式: C18H18N2O5
• 平均质量: 342.34592
• 单一同位素质量: 342.12157169
• SMILES: n1(c(c2oc(cc2)CO)c(nc1)c1ccccc1)[C@@H](C(=O)O)[C@@H](O)C
• Canonical SMILES: OCc1ccc(o1)c1c(ncn1[C@@H](C(=O)O)[C@@H](O)C)c1ccccc1
• InChI: InChI=1S/C18H18N2O5/c1-11(22)16(18(23)24)20-10-19-15(12-5-3-2-4-6-12)17(20)14-8-7-13(9-21)25-14/h2-8,10-11,16,21-22H,9H2,1H3,(H,23,24)/t11-,16+/m0/s1
• InChIKey: IYNRIDPCULNNQB-MEDUHNTESA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S)-3-hydroxy-2-{5-[5-(hydroxymethyl)furan-2-yl]-4-phenyl-1H-imidazol-1-yl}butanoic acid
• IUPAC传统名: (2R,3S)-3-hydroxy-2-{5-[5-(hydroxymethyl)furan-2-yl]-4-phenylimidazol-1-yl}butanoic acid
• 别名: (2R,3S)-3-hydroxy-2-{5-[5-(hydroxymethyl)-2-furyl]-4-phenyl-1H-imidazol-1-yl}butanoic acid

理论计算性质

JChem

• Acid pKa: 4.131049
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.2204301
• LogD (pH = 7.4): -1.5053121
• Log P: 0.6733345
• 摩尔折射率: 89.3127 cm^3
• 极化性: 36.858585 Å^3
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.51
• LOG S: -3.44
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 6