2-benzyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 465631
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: n1c(oc2c1cc(C(=O)NCc1nc(c[nH]1)C)cc2)Cc1ccccc1
• Canonical SMILES: Cc1c[nH]c(n1)CNC(=O)c1ccc2c(c1)nc(o2)Cc1ccccc1
• InChI: InChI=1S/C20H18N4O2/c1-13-11-21-18(23-13)12-22-20(25)15-7-8-17-16(10-15)24-19(26-17)9-14-5-3-2-4-6-14/h2-8,10-11H,9,12H2,1H3,(H,21,23)(H,22,25)
• InChIKey: VZICHHPTJHPVKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-benzyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-benzyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.862758
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5298873
• LogD (pH = 7.4): 2.1426742
• Log P: 2.162126
• Molar Refractivity: 97.3467 cm^3
• Polarizability: 38.026848 Å^3
• Polar Surface Area: 83.81 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: 2.6
• LOG S: -5.32
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5