2-hydroxy-5-{1-[4-methoxy-3-(methylcarbamoyl)phenyl]-1H-imidazol-2-yl}benzoic acid

• ChemBase编号: 750237
• 分子式: C19H17N3O5
• 平均质量: 367.35538
• 单一同位素质量: 367.11682066
• SMILES: n1(c(c2cc(C(=O)O)c(cc2)O)ncc1)c1cc(C(=O)NC)c(cc1)OC
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)n1ccnc1c1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C19H17N3O5/c1-20-18(24)14-10-12(4-6-16(14)27-2)22-8-7-21-17(22)11-3-5-15(23)13(9-11)19(25)26/h3-10,23H,1-2H3,(H,20,24)(H,25,26)
• InChIKey: VHQGUXYZCBZJBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-{1-[4-methoxy-3-(methylcarbamoyl)phenyl]-1H-imidazol-2-yl}benzoic acid
• IUPAC传统名: 2-hydroxy-5-{1-[4-methoxy-3-(methylcarbamoyl)phenyl]imidazol-2-yl}benzoic acid
• 别名: 2-hydroxy-5-(1-{4-methoxy-3-[(methylamino)carbonyl]phenyl}-1H-imidazol-2-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 2.585223
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2378068
• LogD (pH = 7.4): -0.059146103
• Log P: 1.3882116
• 摩尔折射率: 118.7834 cm^3
• 极化性: 37.818256 Å^3
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.37
• LOG S: -4.18
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 5