N-[(1-benzyl-1H-imidazol-2-yl)methyl]-4-cyclobutaneamido-N-methylbenzamide

• ChemBase ID: 542442
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: c1(n(ccn1)Cc1ccccc1)CN(C(=O)c1ccc(NC(=O)C2CCC2)cc1)C
• Canonical SMILES: O=C(C1CCC1)Nc1ccc(cc1)C(=O)N(Cc1nccn1Cc1ccccc1)C
• InChI: InChI=1S/C24H26N4O2/c1-27(17-22-25-14-15-28(22)16-18-6-3-2-4-7-18)24(30)20-10-12-21(13-11-20)26-23(29)19-8-5-9-19/h2-4,6-7,10-15,19H,5,8-9,16-17H2,1H3,(H,26,29)
• InChIKey: YRKRHPPRSQTLGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-4-cyclobutaneamido-N-methylbenzamide
• IUPAC Traditional name: N-[(1-benzylimidazol-2-yl)methyl]-4-cyclobutaneamido-N-methylbenzamide
• Synonyms: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-4-[(cyclobutylcarbonyl)amino]-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.455874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.848861
• LogD (pH = 7.4): 3.345443
• Log P: 3.3606322
• Molar Refractivity: 118.1967 cm^3
• Polarizability: 44.27785 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -4.53
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7