2-{2-chloro-4-[1-(2-methyl-1H-1,3-benzodiazol-6-yl)-1H-imidazol-2-yl]phenoxy}acetamide

• ChemBase ID: 517826
• Molecular Formular: C19H16ClN5O2
• Molecular Mass: 381.81564
• Monoisotopic Mass: 381.09925246
• SMILES: n1(c(ncc1)c1cc(c(OCC(=O)N)cc1)Cl)c1cc2[nH]c(nc2cc1)C
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)c1nccn1c1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C19H16ClN5O2/c1-11-23-15-4-3-13(9-16(15)24-11)25-7-6-22-19(25)12-2-5-17(14(20)8-12)27-10-18(21)26/h2-9H,10H2,1H3,(H2,21,26)(H,23,24)
• InChIKey: LAUAYCKSGPBFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-chloro-4-[1-(2-methyl-1H-1,3-benzodiazol-6-yl)-1H-imidazol-2-yl]phenoxy}acetamide
• IUPAC Traditional name: 2-{2-chloro-4-[1-(2-methyl-3H-1,3-benzodiazol-5-yl)imidazol-2-yl]phenoxy}acetamide
• Synonyms: 2-{2-chloro-4-[1-(2-methyl-1H-benzimidazol-6-yl)-1H-imidazol-2-yl]phenoxy}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.702673
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.732278
• LogD (pH = 7.4): 2.1458228
• Log P: 2.2879176
• Molar Refractivity: 121.634 cm^3
• Polarizability: 41.201447 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.32
• LOG S: -4.82
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 5