4-benzyl-3-ethyl-1-(1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one

• ChemBase ID: 768739
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N1(C(=O)CCN(C(=O)c2nocc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1nocc1
• InChI: InChI=1S/C18H21N3O3/c1-2-15-13-20(18(23)16-9-11-24-19-16)10-8-17(22)21(15)12-14-6-4-3-5-7-14/h3-7,9,11,15H,2,8,10,12-13H2,1H3
• InChIKey: OQJBBUPSXPIWAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-(1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-(1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-(3-isoxazolylcarbonyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8690851
• LogD (pH = 7.4): 1.8690851
• Log P: 1.8690851
• Molar Refractivity: 89.9858 cm^3
• Polarizability: 33.983353 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.32
• LOG S: -3.17
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4