4-benzyl-3-ethyl-1-(1-methyl-1H-imidazole-5-carbonyl)-1,4-diazepan-5-one

• ChemBase ID: 390453
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)n(cnc1)C
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cncn1C
• InChI: InChI=1S/C19H24N4O2/c1-3-16-13-22(19(25)17-11-20-14-21(17)2)10-9-18(24)23(16)12-15-7-5-4-6-8-15/h4-8,11,14,16H,3,9-10,12-13H2,1-2H3
• InChIKey: NCZQGJYFBXUPIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-(1-methyl-1H-imidazole-5-carbonyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-(3-methylimidazole-4-carbonyl)-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-[(1-methyl-1H-imidazol-5-yl)carbonyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0332967
• LogD (pH = 7.4): 1.1421402
• Log P: 1.1438966
• Molar Refractivity: 96.6448 cm^3
• Polarizability: 36.552837 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.97
• LOG S: -2.51
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4