4-[(3-fluorophenyl)methyl]-1-(furan-3-ylmethyl)-1,4-diazepan-5-one

• ChemBase ID: 821813
• Molecular Formular: C17H19FN2O2
• Molecular Mass: 302.3433632
• Monoisotopic Mass: 302.14305608
• SMILES: N1(C(=O)CCN(Cc2cocc2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CCC1=O)Cc1cocc1
• InChI: InChI=1S/C17H19FN2O2/c18-16-3-1-2-14(10-16)12-20-8-7-19(6-4-17(20)21)11-15-5-9-22-13-15/h1-3,5,9-10,13H,4,6-8,11-12H2
• InChIKey: XOINCXQEGGBXKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-fluorophenyl)methyl]-1-(furan-3-ylmethyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(3-fluorophenyl)methyl]-1-(furan-3-ylmethyl)-1,4-diazepan-5-one
• Synonyms: 4-(3-fluorobenzyl)-1-(3-furylmethyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.48948506
• LogD (pH = 7.4): 1.9256978
• Log P: 2.1059437
• Molar Refractivity: 82.3737 cm^3
• Polarizability: 31.34779 Å^3
• Polar Surface Area: 36.69 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: 2.78
• LOG S: -0.85
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 4