2-{1-[(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl]-4-phenyl-1H-imidazol-5-yl}benzoic acid

• ChemBase编号: 614766
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: n1(c(c(nc1)c1ccccc1)c1c(C(=O)O)cccc1)[C@@H](C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H](n1cnc(c1c1ccccc1C(=O)O)c1ccccc1)C1CC1
• InChI: InChI=1S/C22H20N2O4/c1-28-22(27)19(15-11-12-15)24-13-23-18(14-7-3-2-4-8-14)20(24)16-9-5-6-10-17(16)21(25)26/h2-10,13,15,19H,11-12H2,1H3,(H,25,26)/t19-/m0/s1
• InChIKey: OKKJXKZVTXYNOP-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl]-4-phenyl-1H-imidazol-5-yl}benzoic acid
• IUPAC传统名: 2-{3-[(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl]-5-phenylimidazol-4-yl}benzoic acid
• 别名: 2-{1-[(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl]-4-phenyl-1H-imidazol-5-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2688763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.379891
• LogD (pH = 7.4): 0.88331974
• Log P: 2.76923
• 摩尔折射率: 103.4846 cm^3
• 极化性: 42.45687 Å^3
• 极化表面积: 81.42 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: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.73
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 7