N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N-methyl-2-(2-oxoazepan-1-yl)acetamide

• ChemBase ID: 671044
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(n(ccn1)Cc1ccccc1)CN(C(=O)CN1C(=O)CCCCC1)C
• Canonical SMILES: CN(C(=O)CN1CCCCCC1=O)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-22(20(26)16-24-12-7-3-6-10-19(24)25)15-18-21-11-13-23(18)14-17-8-4-2-5-9-17/h2,4-5,8-9,11,13H,3,6-7,10,12,14-16H2,1H3
• InChIKey: ZQQVXZLKMAAYLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N-methyl-2-(2-oxoazepan-1-yl)acetamide
• IUPAC Traditional name: N-[(1-benzylimidazol-2-yl)methyl]-N-methyl-2-(2-oxoazepan-1-yl)acetamide
• Synonyms: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N-methyl-2-(2-oxoazepan-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.436563
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7670114
• LogD (pH = 7.4): 1.2637186
• Log P: 1.2789156
• Molar Refractivity: 100.4605 cm^3
• Polarizability: 38.600834 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.83
• LOG S: -3.35
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6