1-[(2,3-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one

• ChemBase ID: 330184
• Molecular Formular: C14H18F2N2O
• Molecular Mass: 268.3023264
• Monoisotopic Mass: 268.13871965
• SMILES: C1(=O)N(CCN(Cc2c(c(F)ccc2)F)CC1)CC
• Canonical SMILES: CCN1CCN(CCC1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C14H18F2N2O/c1-2-18-9-8-17(7-6-13(18)19)10-11-4-3-5-12(15)14(11)16/h3-5H,2,6-10H2,1H3
• InChIKey: YKPMYWPXBCWKOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[(2,3-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one
• Synonyms: 1-(2,3-difluorobenzyl)-4-ethyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.2062619
• LogD (pH = 7.4): 1.5875969
• Log P: 1.740735
• Molar Refractivity: 70.2127 cm^3
• Polarizability: 26.433601 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.73
• LOG S: -0.53
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2