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

• ChemBase ID: 436020
• Molecular Formular: C19H25FN2O
• Molecular Mass: 316.4130032
• Monoisotopic Mass: 316.19509165
• SMILES: N1(C(=O)CCN(CC2CC=CCC2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CCC1=O)CC1CCC=CC1
• InChI: InChI=1S/C19H25FN2O/c20-18-8-4-7-17(13-18)15-22-12-11-21(10-9-19(22)23)14-16-5-2-1-3-6-16/h1-2,4,7-8,13,16H,3,5-6,9-12,14-15H2
• InChIKey: YKQYWGPFOLFSRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.17939386
• LogD (pH = 7.4): 1.438307
• Log P: 2.9935868
• Molar Refractivity: 92.1093 cm^3
• Polarizability: 34.949753 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.93
• LOG S: -2.28
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4