2-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H-imidazol-1-yl]-3-phenylpropanoic acid

• ChemBase ID: 729559
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: c1(c2n(C(C(=O)O)Cc3ccccc3)ccn2)nc2c(n1C)cccc2
• Canonical SMILES: OC(=O)C(n1ccnc1c1nc2c(n1C)cccc2)Cc1ccccc1
• InChI: InChI=1S/C20H18N4O2/c1-23-16-10-6-5-9-15(16)22-19(23)18-21-11-12-24(18)17(20(25)26)13-14-7-3-2-4-8-14/h2-12,17H,13H2,1H3,(H,25,26)
• InChIKey: UWGPENBBCPTZGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H-imidazol-1-yl]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[2-(1-methyl-1,3-benzodiazol-2-yl)imidazol-1-yl]-3-phenylpropanoic acid
• Synonyms: 2-[2-(1-methyl-1H-benzimidazol-2-yl)-1H-imidazol-1-yl]-3-phenylpropanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.018649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3750436
• LogD (pH = 7.4): 0.7073893
• Log P: 2.8727298
• Molar Refractivity: 117.9812 cm^3
• Polarizability: 38.445644 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.19
• LOG S: -4.91
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 5