5-{1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1H-imidazol-2-yl}-2-hydroxybenzoic acid

• ChemBase编号: 504367
• 分子式: C18H18N2O5
• 平均质量: 342.34592
• 单一同位素质量: 342.12157169
• SMILES: c1(n(CC(Cc2occc2)CO)ccn1)c1cc(C(=O)O)c(cc1)O
• Canonical SMILES: OCC(Cn1ccnc1c1ccc(c(c1)C(=O)O)O)Cc1ccco1
• InChI: InChI=1S/C18H18N2O5/c21-11-12(8-14-2-1-7-25-14)10-20-6-5-19-17(20)13-3-4-16(22)15(9-13)18(23)24/h1-7,9,12,21-22H,8,10-11H2,(H,23,24)
• InChIKey: RTPRVAYRVAELET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1H-imidazol-2-yl}-2-hydroxybenzoic acid
• IUPAC传统名: 5-{1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]imidazol-2-yl}-2-hydroxybenzoic acid
• 别名: 5-{1-[3-(2-furyl)-2-(hydroxymethyl)propyl]-1H-imidazol-2-yl}-2-hydroxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.5887508
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0610524
• LogD (pH = 7.4): -0.042592302
• Log P: 1.1461349
• 摩尔折射率: 101.0632 cm^3
• 极化性: 34.665108 Å^3
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.79
• LOG S: -3.5
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 7