[3-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-3-oxopropyl]urea

• ChemBase ID: 863927
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: N1(C(=O)CCN(C(=O)CCNC(=O)N)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)CCNC(=O)N
• InChI: InChI=1S/C18H26N4O3/c1-2-15-13-21(16(23)8-10-20-18(19)25)11-9-17(24)22(15)12-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3,(H3,19,20,25)
• InChIKey: DUFLDLYKBYITHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-3-oxopropyl]urea
• IUPAC Traditional name: 3-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-3-oxopropylurea
• Synonyms: N-[3-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-3-oxopropyl]urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.116909
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.06269878
• LogD (pH = 7.4): 0.062698916
• Log P: 0.06269892
• Molar Refractivity: 94.4249 cm^3
• Polarizability: 36.4815 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.61
• LOG S: -2.25
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 6