4-benzyl-3-ethyl-1-[2-(1H-imidazol-1-yl)acetyl]-1,4-diazepan-5-one

• ChemBase ID: 405512
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1(C(=O)CCN(C(=O)Cn2cncc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)Cn1cncc1
• InChI: InChI=1S/C19H24N4O2/c1-2-17-13-22(19(25)14-21-11-9-20-15-21)10-8-18(24)23(17)12-16-6-4-3-5-7-16/h3-7,9,11,15,17H,2,8,10,12-14H2,1H3
• InChIKey: QVEMSYNOXIPTOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-[2-(1H-imidazol-1-yl)acetyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-[2-(imidazol-1-yl)acetyl]-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-(1H-imidazol-1-ylacetyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.52048546
• LogD (pH = 7.4): 0.9849191
• Log P: 1.0442958
• Molar Refractivity: 95.5957 cm^3
• Polarizability: 36.83992 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.46
• LOG S: -2.93
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5